N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

C24H29N3O5S2 — CID 93059462

IUPACN-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)[C@H](C)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1
InChIInChI=1S/C24H29N3O5S2/c1-17-16-33-22-10-9-20(34(30,31)26-11-3-4-12-26)13-21(22)27(24(17)29)15-23(28)25-14-18-5-7-19(32-2)8-6-18/h5-10,13,17H,3-4,11-12,14-16H2,1-2H3,(H,25,28)/t17-/m1/s1
InChIKeyMDACDUQQTAFVBB-QGZVFWFLSA-N
MW503.65 g/mol
LogP2.87
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 93059462) has the molecular formula C24H29N3O5S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
PubChem CID93059462
Molecular FormulaC24H29N3O5S2
Molecular Weight503.65 g/mol
Exact Mass503.15
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)[C@H](C)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1
InChIInChI=1S/C24H29N3O5S2/c1-17-16-33-22-10-9-20(34(30,31)26-11-3-4-12-26)13-21(22)27(24(17)29)15-23(28)25-14-18-5-7-19(32-2)8-6-18/h5-10,13,17H,3-4,11-12,14-16H2,1-2H3,(H,25,28)/t17-/m1/s1
InChIKeyMDACDUQQTAFVBB-QGZVFWFLSA-N
XLogP2.87
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 22576846
N-(furan-2-ylmethyl)-2-[(3S)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059500
N-(3-chloro-2-methylphenyl)-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53008286
2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide
CID 53008310
N-(4-ethoxyphenyl)-2-[(3R)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 95074414
N-[(4-methoxyphenyl)methyl]-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide
CID 50794787
N-cyclohexyl-N-methyl-2-[(3R)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059453
N-cyclohexyl-N-methyl-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53008297
N-benzyl-2-[(2S)-2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059545
N-[(4-methylphenyl)methyl]-2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)acetamide
CID 53088523
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 1250198
N-[(4-methoxyphenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 24789970

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 93059462) is N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is COc1ccc(CNC(=O)CN2C(=O)[C@H](C)CSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The InChIKey is MDACDUQQTAFVBB-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29N3O5S2/c1-17-16-33-22-10-9-20(34(30,31)26-11-3-4-12-26)13-21(22)27(24(17)29)15-23(28)25-14-18-5-7-19(32-2)8-6-18/h5-10,13,17H,3-4,11-12,14-16H2,1-2H3,(H,25,28)/t17-/m1/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 503.65 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 93059462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).