2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide

C24H29N3O4S2 — CID 50799723

IUPAC2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)CC(C)Sc3ccc(S(=O)(=O)N4CCCCC4)cc32)c1
InChIInChI=1S/C24H29N3O4S2/c1-17-7-6-8-19(13-17)25-23(28)16-27-21-15-20(33(30,31)26-11-4-3-5-12-26)9-10-22(21)32-18(2)14-24(27)29/h6-10,13,15,18H,3-5,11-12,14,16H2,1-2H3,(H,25,28)
InChIKeyGALWYRBKAXEHEG-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.03
Rot. Bonds5

About 2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide

2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide (PubChem CID 50799723) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide
PubChem CID50799723
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC Name2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)CC(C)Sc3ccc(S(=O)(=O)N4CCCCC4)cc32)c1
InChIInChI=1S/C24H29N3O4S2/c1-17-7-6-8-19(13-17)25-23(28)16-27-21-15-20(33(30,31)26-11-4-3-5-12-26)9-10-22(21)32-18(2)14-24(27)29/h6-10,13,15,18H,3-5,11-12,14,16H2,1-2H3,(H,25,28)
InChIKeyGALWYRBKAXEHEG-UHFFFAOYSA-N
XLogP4.03
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[(2R)-2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 92751856
N-benzyl-2-[(2S)-2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059545
N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53008313
N-(4-ethylphenyl)-2-[2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 53087963
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-cyclohexyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059588
N-tert-butyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059570
N-(2-methoxyphenyl)-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059594
N-(2-methoxyphenyl)-2-[(2R)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059595
N-(3-methoxyphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 20903114
N-(3-methylphenyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide
CID 50794801
N-(3-chloro-4-methylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878085

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide (CID 50799723) is 2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN2C(=O)CC(C)Sc3ccc(S(=O)(=O)N4CCCCC4)cc32)c1.
What is the InChIKey of 2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide?
The InChIKey is GALWYRBKAXEHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-17-7-6-8-19(13-17)25-23(28)16-27-21-15-20(33(30,31)26-11-4-3-5-12-26)9-10-22(21)32-18(2)14-24(27)29/h6-10,13,15,18H,3-5,11-12,14,16H2,1-2H3,(H,25,28).
What are the key properties of 2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide?
2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide has a molecular weight of 487.65 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 50799723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).