N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide

C24H29N3O4S2 — CID 53087935

IUPACN-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N(C)c2ccccc2)C(=O)CCS3)CC1
InChIInChI=1S/C24H29N3O4S2/c1-18-10-13-26(14-11-18)33(30,31)20-8-9-22-21(16-20)27(23(28)12-15-32-22)17-24(29)25(2)19-6-4-3-5-7-19/h3-9,16,18H,10-15,17H2,1-2H3
InChIKeyJFWXYXNDUZKPIE-UHFFFAOYSA-N
MW487.65 g/mol
LogP3.60
Rot. Bonds5

About N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide

N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide (PubChem CID 53087935) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide
PubChem CID53087935
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC NameN-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N(C)c2ccccc2)C(=O)CCS3)CC1
InChIInChI=1S/C24H29N3O4S2/c1-18-10-13-26(14-11-18)33(30,31)20-8-9-22-21(16-20)27(23(28)12-15-32-22)17-24(29)25(2)19-6-4-3-5-7-19/h3-9,16,18H,10-15,17H2,1-2H3
InChIKeyJFWXYXNDUZKPIE-UHFFFAOYSA-N
XLogP3.60
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide
CID 53087948
N-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide
CID 53008309
2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 53087930
methyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 20917549
N-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53087910
N-butyl-N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 53122452
N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53087919
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-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 92504490
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-cyclohexyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059588

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide?
The IUPAC name of N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide (CID 53087935) is N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide.
What is the SMILES notation for N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide?
The canonical SMILES for N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide is CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N(C)c2ccccc2)C(=O)CCS3)CC1.
What is the InChIKey of N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide?
The InChIKey is JFWXYXNDUZKPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-18-10-13-26(14-11-18)33(30,31)20-8-9-22-21(16-20)27(23(28)12-15-32-22)17-24(29)25(2)19-6-4-3-5-7-19/h3-9,16,18H,10-15,17H2,1-2H3.
What are the key properties of N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide?
N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide has a molecular weight of 487.65 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide is sourced from PubChem (CID 53087935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).