(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxohexanamide

C31H42ClN3O4S — CID 157241322

IUPAC(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxohexanamide
SMILESC=C(CN1CCOCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1
InChIInChI=1S/C31H42ClN3O4S/c1-3-25(36)17-23(18-30-33-27-10-9-24(32)19-29(27)40-30)31(38)34-26(22-7-5-4-6-8-22)11-12-28(37)21(2)20-35-13-15-39-16-14-35/h9-10,19,22-23,26H,2-8,11-18,20H2,1H3,(H,34,38)/t23-,26+/m0/s1
InChIKeyGLLOVULDDQKDCL-JYFHCDHNSA-N
MW588.21 g/mol
LogP5.78
Rot. Bonds14

About (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxohexanamide

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxohexanamide (PubChem CID 157241322) has the molecular formula C31H42ClN3O4S and a molecular weight of 588.21 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxohexanamide.

Molecular Properties

Compound Name(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxohexanamide
PubChem CID157241322
Molecular FormulaC31H42ClN3O4S
Molecular Weight588.21 g/mol
Exact Mass587.26
IUPAC Name(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxohexanamide
SMILESC=C(CN1CCOCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1
InChIInChI=1S/C31H42ClN3O4S/c1-3-25(36)17-23(18-30-33-27-10-9-24(32)19-29(27)40-30)31(38)34-26(22-7-5-4-6-8-22)11-12-28(37)21(2)20-35-13-15-39-16-14-35/h9-10,19,22-23,26H,2-8,11-18,20H2,1H3,(H,34,38)/t23-,26+/m0/s1
InChIKeyGLLOVULDDQKDCL-JYFHCDHNSA-N
XLogP5.78
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.21
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxohexanamide with MolForge

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Related Compounds

(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]hexanamide
CID 145960525
US10500194, Example 6
CID 135350601
US10500194, Example 2
CID 135350635
US10500194, Example 5
CID 135350758
US10500194, Example 3
CID 135350769
US10500194, Example 4
CID 135350800
US10500194, Example 12
CID 135350810
(2S)-N-[(2R)-1-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
CID 148598991
(2R)-6-amino-N-[bis(4-fluorophenyl)methyl]-2-[(3S)-3-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclopentyl-2-oxopropyl]hexanamide
CID 148721306
US12012467, Example 254
CID 142442562
US12012467, Example 227
CID 142442612
US12012467, Example 253
CID 142442625

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxohexanamide?
The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxohexanamide (CID 157241322) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxohexanamide.
What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxohexanamide?
The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxohexanamide is C=C(CN1CCOCC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1)C1CCCCC1.
What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxohexanamide?
The InChIKey is GLLOVULDDQKDCL-JYFHCDHNSA-N. The full InChI is InChI=1S/C31H42ClN3O4S/c1-3-25(36)17-23(18-30-33-27-10-9-24(32)19-29(27)40-30)31(38)34-26(22-7-5-4-6-8-22)11-12-28(37)21(2)20-35-13-15-39-16-14-35/h9-10,19,22-23,26H,2-8,11-18,20H2,1H3,(H,34,38)/t23-,26+/m0/s1.
What are the key properties of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxohexanamide?
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxohexanamide has a molecular weight of 588.21 g/mol, XLogP of 5.78, 14 rotatable bonds, 1 hydrogen bond donors, and 7 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-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxohexanamide is sourced from PubChem (CID 157241322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).