(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxopentanamide

C115H159Cl4N13O12S4 — CID 157117397

IUPAC(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxopentanamide
SMILESCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1.CCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1.CCCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1.CNC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1
InChIInChI=1S/C30H42ClN3O3S.C29H40ClN3O3S.C28H39ClN4O3S.C28H38ClN3O3S/c1-4-9-25(36)18-22(19-29-32-27-15-13-23(31)20-28(27)38-29)30(37)33-26(21-10-6-5-7-11-21)16-14-24(35)12-8-17-34(2)3;1-4-23(34)17-21(18-28-31-26-14-12-22(30)19-27(26)37-28)29(36)32-25(20-9-6-5-7-10-20)15-13-24(35)11-8-16-33(2)3;1-30-26(35)16-20(17-27-31-24-13-11-21(29)18-25(24)37-27)28(36)32-23(19-8-5-4-6-9-19)14-12-22(34)10-7-15-33(2)3;1-19(33)16-21(17-27-30-25-13-11-22(29)18-26(25)36-27)28(35)31-24(20-8-5-4-6-9-20)14-12-23(34)10-7-15-32(2)3/h8,12-13,15,20-22,26H,4-7,9-11,14,16-19H2,1-3H3,(H,33,37);8,11-12,14,19-21,25H,4-7,9-10,13,15-18H2,1-3H3,(H,32,36);7,10-11,13,18-20,23H,4-6,8-9,12,14-17H2,1-3H3,(H,30,35)(H,32,36);7,10-11,13,18,20-21,24H,4-6,8-9,12,14-17H2,1-3H3,(H,31,35)/b12-8+;11-8+;2*10-7+/t22-,26+;21-,25+;20-,23+;21-,24+/m0000/s1
InChIKeyAHOKMQSNEWTCGT-BQQQHTRZSA-N
MW2185.70 g/mol
LogP22.81
Rot. Bonds55

About (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxopentanamide

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxopentanamide (PubChem CID 157117397) has the molecular formula C115H159Cl4N13O12S4 and a molecular weight of 2185.70 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxopentanamide.

Molecular Properties

Compound Name(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxopentanamide
PubChem CID157117397
Molecular FormulaC115H159Cl4N13O12S4
Molecular Weight2185.70 g/mol
Exact Mass2181.99
IUPAC Name(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxopentanamide
SMILESCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1.CCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1.CCCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1.CNC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1
InChIInChI=1S/C30H42ClN3O3S.C29H40ClN3O3S.C28H39ClN4O3S.C28H38ClN3O3S/c1-4-9-25(36)18-22(19-29-32-27-15-13-23(31)20-28(27)38-29)30(37)33-26(21-10-6-5-7-11-21)16-14-24(35)12-8-17-34(2)3;1-4-23(34)17-21(18-28-31-26-14-12-22(30)19-27(26)37-28)29(36)32-25(20-9-6-5-7-10-20)15-13-24(35)11-8-16-33(2)3;1-30-26(35)16-20(17-27-31-24-13-11-21(29)18-25(24)37-27)28(36)32-23(19-8-5-4-6-9-19)14-12-22(34)10-7-15-33(2)3;1-19(33)16-21(17-27-30-25-13-11-22(29)18-26(25)36-27)28(35)31-24(20-8-5-4-6-9-20)14-12-23(34)10-7-15-32(2)3/h8,12-13,15,20-22,26H,4-7,9-11,14,16-19H2,1-3H3,(H,33,37);8,11-12,14,19-21,25H,4-7,9-10,13,15-18H2,1-3H3,(H,32,36);7,10-11,13,18-20,23H,4-6,8-9,12,14-17H2,1-3H3,(H,30,35)(H,32,36);7,10-11,13,18,20-21,24H,4-6,8-9,12,14-17H2,1-3H3,(H,31,35)/b12-8+;11-8+;2*10-7+/t22-,26+;21-,25+;20-,23+;21-,24+/m0000/s1
InChIKeyAHOKMQSNEWTCGT-BQQQHTRZSA-N
XLogP22.81
TPSA329.51 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds55
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002185.70
LogP ≤ 522.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

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-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxopentanamide?
The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxopentanamide (CID 157117397) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxopentanamide.
What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxopentanamide?
The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxopentanamide is CC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1.CCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1.CCCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1.CNC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1.
What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxopentanamide?
The InChIKey is AHOKMQSNEWTCGT-BQQQHTRZSA-N. The full InChI is InChI=1S/C30H42ClN3O3S.C29H40ClN3O3S.C28H39ClN4O3S.C28H38ClN3O3S/c1-4-9-25(36)18-22(19-29-32-27-15-13-23(31)20-28(27)38-29)30(37)33-26(21-10-6-5-7-11-21)16-14-24(35)12-8-17-34(2)3;1-4-23(34)17-21(18-28-31-26-14-12-22(30)19-27(26)37-28)29(36)32-25(20-9-6-5-7-10-20)15-13-24(35)11-8-16-33(2)3;1-30-26(35)16-20(17-27-31-24-13-11-21(29)18-25(24)37-27)28(36)32-23(19-8-5-4-6-9-19)14-12-22(34)10-7-15-33(2)3;1-19(33)16-21(17-27-30-25-13-11-22(29)18-26(25)36-27)28(35)31-24(20-8-5-4-6-9-20)14-12-23(34)10-7-15-32(2)3/h8,12-13,15,20-22,26H,4-7,9-11,14,16-19H2,1-3H3,(H,33,37);8,11-12,14,19-21,25H,4-7,9-10,13,15-18H2,1-3H3,(H,32,36);7,10-11,13,18-20,23H,4-6,8-9,12,14-17H2,1-3H3,(H,30,35)(H,32,36);7,10-11,13,18,20-21,24H,4-6,8-9,12,14-17H2,1-3H3,(H,31,35)/b12-8+;11-8+;2*10-7+/t22-,26+;21-,25+;20-,23+;21-,24+/m0000/s1.
What are the key properties of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxopentanamide?
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxopentanamide has a molecular weight of 2185.70 g/mol, XLogP of 22.81, 55 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxopentanamide is sourced from PubChem (CID 157117397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).