(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide

C127H179Cl4N17O12S4 — CID 158941628

IUPAC(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide
SMILESC=C(CN1CCN(C)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.C=C(CN1CCN(C)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.C=C(CN1CCN(C)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.C=C(CN1CCN(C)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1
InChIInChI=1S/C33H47ClN4O3S.C32H45ClN4O3S.C31H44ClN5O3S.C31H43ClN4O3S/c1-4-8-27(39)19-25(20-32-35-29-12-11-26(34)21-31(29)42-32)33(41)36-28(24-9-6-5-7-10-24)13-14-30(40)23(2)22-38-17-15-37(3)16-18-38;1-4-26(38)18-24(19-31-34-28-11-10-25(33)20-30(28)41-31)32(40)35-27(23-8-6-5-7-9-23)12-13-29(39)22(2)21-37-16-14-36(3)15-17-37;1-21(20-37-15-13-36(3)14-16-37)27(38)12-11-25(22-7-5-4-6-8-22)35-31(40)23(17-29(39)33-2)18-30-34-26-10-9-24(32)19-28(26)41-30;1-21(20-36-15-13-35(3)14-16-36)28(38)12-11-26(23-7-5-4-6-8-23)34-31(39)24(17-22(2)37)18-30-33-27-10-9-25(32)19-29(27)40-30/h11-12,21,24-25,28H,2,4-10,13-20,22H2,1,3H3,(H,36,41);10-11,20,23-24,27H,2,4-9,12-19,21H2,1,3H3,(H,35,40);9-10,19,22-23,25H,1,4-8,11-18,20H2,2-3H3,(H,33,39)(H,35,40);9-10,19,23-24,26H,1,4-8,11-18,20H2,2-3H3,(H,34,39)/t25-,28+;24-,27+;23-,25+;24-,26+/m0000/s1
InChIKeyJKHYYZIWJKKNRG-IGCBIKLMSA-N
MW2406.02 g/mol
LogP21.55
Rot. Bonds55

About (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide (PubChem CID 158941628) has the molecular formula C127H179Cl4N17O12S4 and a molecular weight of 2406.02 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide.

Molecular Properties

Compound Name(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide
PubChem CID158941628
Molecular FormulaC127H179Cl4N17O12S4
Molecular Weight2406.02 g/mol
Exact Mass2402.16
IUPAC Name(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide
SMILESC=C(CN1CCN(C)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.C=C(CN1CCN(C)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.C=C(CN1CCN(C)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.C=C(CN1CCN(C)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1
InChIInChI=1S/C33H47ClN4O3S.C32H45ClN4O3S.C31H44ClN5O3S.C31H43ClN4O3S/c1-4-8-27(39)19-25(20-32-35-29-12-11-26(34)21-31(29)42-32)33(41)36-28(24-9-6-5-7-10-24)13-14-30(40)23(2)22-38-17-15-37(3)16-18-38;1-4-26(38)18-24(19-31-34-28-11-10-25(33)20-30(28)41-31)32(40)35-27(23-8-6-5-7-9-23)12-13-29(39)22(2)21-37-16-14-36(3)15-17-37;1-21(20-37-15-13-36(3)14-16-37)27(38)12-11-25(22-7-5-4-6-8-22)35-31(40)23(17-29(39)33-2)18-30-34-26-10-9-24(32)19-28(26)41-30;1-21(20-36-15-13-35(3)14-16-36)28(38)12-11-26(23-7-5-4-6-8-23)34-31(39)24(17-22(2)37)18-30-33-27-10-9-25(32)19-29(27)40-30/h11-12,21,24-25,28H,2,4-10,13-20,22H2,1,3H3,(H,36,41);10-11,20,23-24,27H,2,4-9,12-19,21H2,1,3H3,(H,35,40);9-10,19,22-23,25H,1,4-8,11-18,20H2,2-3H3,(H,33,39)(H,35,40);9-10,19,23-24,26H,1,4-8,11-18,20H2,2-3H3,(H,34,39)/t25-,28+;24-,27+;23-,25+;24-,26+/m0000/s1
InChIKeyJKHYYZIWJKKNRG-IGCBIKLMSA-N
XLogP21.55
TPSA342.47 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds55
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002406.02
LogP ≤ 521.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclopentyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide
CID 158845982
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxopentanamide
CID 159533881
(2S)-N-[(1R)-1-cyclopentyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
CID 157411166
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-(morpholin-4-ylmethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide
CID 161114782
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]butanediamide
CID 161080819
(2S)-N-[(1R)-1-cyclopentyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide
CID 157411164
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-(diethylaminomethyl)-5-oxohept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-(diethylaminomethyl)-5-oxohept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-(diethylaminomethyl)-5-oxohept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-(diethylaminomethyl)-5-oxohept-6-en-2-yl]-4-oxopentanamide
CID 159125434
(2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide
CID 162131714
(2S)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide
CID 158947008
(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
CID 159610177
(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
CID 158152021
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide
CID 158254096

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide?
The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide (CID 158941628) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide.
What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide?
The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide is C=C(CN1CCN(C)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.C=C(CN1CCN(C)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.C=C(CN1CCN(C)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.C=C(CN1CCN(C)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.
What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide?
The InChIKey is JKHYYZIWJKKNRG-IGCBIKLMSA-N. The full InChI is InChI=1S/C33H47ClN4O3S.C32H45ClN4O3S.C31H44ClN5O3S.C31H43ClN4O3S/c1-4-8-27(39)19-25(20-32-35-29-12-11-26(34)21-31(29)42-32)33(41)36-28(24-9-6-5-7-10-24)13-14-30(40)23(2)22-38-17-15-37(3)16-18-38;1-4-26(38)18-24(19-31-34-28-11-10-25(33)20-30(28)41-31)32(40)35-27(23-8-6-5-7-9-23)12-13-29(39)22(2)21-37-16-14-36(3)15-17-37;1-21(20-37-15-13-36(3)14-16-37)27(38)12-11-25(22-7-5-4-6-8-22)35-31(40)23(17-29(39)33-2)18-30-34-26-10-9-24(32)19-28(26)41-30;1-21(20-36-15-13-35(3)14-16-36)28(38)12-11-26(23-7-5-4-6-8-23)34-31(39)24(17-22(2)37)18-30-33-27-10-9-25(32)19-29(27)40-30/h11-12,21,24-25,28H,2,4-10,13-20,22H2,1,3H3,(H,36,41);10-11,20,23-24,27H,2,4-9,12-19,21H2,1,3H3,(H,35,40);9-10,19,22-23,25H,1,4-8,11-18,20H2,2-3H3,(H,33,39)(H,35,40);9-10,19,23-24,26H,1,4-8,11-18,20H2,2-3H3,(H,34,39)/t25-,28+;24-,27+;23-,25+;24-,26+/m0000/s1.
What are the key properties of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide?
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide has a molecular weight of 2406.02 g/mol, XLogP of 21.55, 55 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide is sourced from PubChem (CID 158941628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).