(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-7-morpholin-4-yl-5-oxo-1-phenylheptan-2-yl]-4-oxohexanamide

C31H38ClN3O4S — CID 147963564

IUPAC(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-7-morpholin-4-yl-5-oxo-1-phenylheptan-2-yl]-4-oxohexanamide
SMILESCCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)CCN1CCOCC1)Cc1ccccc1
InChIInChI=1S/C31H38ClN3O4S/c1-2-26(36)19-23(20-30-34-28-11-8-24(32)21-29(28)40-30)31(38)33-25(18-22-6-4-3-5-7-22)9-10-27(37)12-13-35-14-16-39-17-15-35/h3-8,11,21,23,25H,2,9-10,12-20H2,1H3,(H,33,38)/t23-,25+/m0/s1
InChIKeyIPYKPBZVNWMWEK-UKILVPOCSA-N
MW584.18 g/mol
LogP5.28
Rot. Bonds15

About (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-7-morpholin-4-yl-5-oxo-1-phenylheptan-2-yl]-4-oxohexanamide

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-7-morpholin-4-yl-5-oxo-1-phenylheptan-2-yl]-4-oxohexanamide (PubChem CID 147963564) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-7-morpholin-4-yl-5-oxo-1-phenylheptan-2-yl]-4-oxohexanamide.

Molecular Properties

Compound Name(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-7-morpholin-4-yl-5-oxo-1-phenylheptan-2-yl]-4-oxohexanamide
PubChem CID147963564
Molecular FormulaC31H38ClN3O4S
Molecular Weight584.18 g/mol
Exact Mass583.23
IUPAC Name(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-7-morpholin-4-yl-5-oxo-1-phenylheptan-2-yl]-4-oxohexanamide
SMILESCCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)CCN1CCOCC1)Cc1ccccc1
InChIInChI=1S/C31H38ClN3O4S/c1-2-26(36)19-23(20-30-34-28-11-8-24(32)21-29(28)40-30)31(38)33-25(18-22-6-4-3-5-7-22)9-10-27(37)12-13-35-14-16-39-17-15-35/h3-8,11,21,23,25H,2,9-10,12-20H2,1H3,(H,33,38)/t23-,25+/m0/s1
InChIKeyIPYKPBZVNWMWEK-UKILVPOCSA-N
XLogP5.28
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.18
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-7-morpholin-4-yl-5-oxo-1-phenylheptan-2-yl]-4-oxohexanamide with MolForge

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Related Compounds

N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 9983685
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide
CID 24758298
(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
(3S)-N-[(1S)-5-amino-1-(1,3-benzothiazole-2-carbonyl)pentyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 121250294
(3R)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 121250320
(3R)-N-[(1S)-5-amino-1-(1,3-benzothiazole-2-carbonyl)pentyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 121250352
(3S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 121262761
(3R)-N-[(2R)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 121262769
US10500194, Example 6
CID 135350601
US10500194, Example 2
CID 135350635
US10500194, Example 5
CID 135350758
US10500194, Example 3
CID 135350769

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-7-morpholin-4-yl-5-oxo-1-phenylheptan-2-yl]-4-oxohexanamide?
The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-7-morpholin-4-yl-5-oxo-1-phenylheptan-2-yl]-4-oxohexanamide (CID 147963564) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-7-morpholin-4-yl-5-oxo-1-phenylheptan-2-yl]-4-oxohexanamide.
What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-7-morpholin-4-yl-5-oxo-1-phenylheptan-2-yl]-4-oxohexanamide?
The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-7-morpholin-4-yl-5-oxo-1-phenylheptan-2-yl]-4-oxohexanamide is CCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)CCN1CCOCC1)Cc1ccccc1.
What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-7-morpholin-4-yl-5-oxo-1-phenylheptan-2-yl]-4-oxohexanamide?
The InChIKey is IPYKPBZVNWMWEK-UKILVPOCSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-2-26(36)19-23(20-30-34-28-11-8-24(32)21-29(28)40-30)31(38)33-25(18-22-6-4-3-5-7-22)9-10-27(37)12-13-35-14-16-39-17-15-35/h3-8,11,21,23,25H,2,9-10,12-20H2,1H3,(H,33,38)/t23-,25+/m0/s1.
What are the key properties of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-7-morpholin-4-yl-5-oxo-1-phenylheptan-2-yl]-4-oxohexanamide?
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-7-morpholin-4-yl-5-oxo-1-phenylheptan-2-yl]-4-oxohexanamide has a molecular weight of 584.18 g/mol, XLogP of 5.28, 15 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-[(2R)-7-morpholin-4-yl-5-oxo-1-phenylheptan-2-yl]-4-oxohexanamide is sourced from PubChem (CID 147963564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).