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

C26H33N3O4S2 — CID 53087963

IUPACN-(4-ethylphenyl)-2-[2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)CC(C)Sc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)cc1
InChIInChI=1S/C26H33N3O4S2/c1-4-20-5-7-21(8-6-20)27-25(30)17-29-23-16-22(9-10-24(23)34-19(3)15-26(29)31)35(32,33)28-13-11-18(2)12-14-28/h5-10,16,18-19H,4,11-15,17H2,1-3H3,(H,27,30)
InChIKeyPCLVKKHCQCWWSO-UHFFFAOYSA-N
MW515.70 g/mol
LogP4.53
Rot. Bonds6

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

N-(4-ethylphenyl)-2-[2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 53087963) has the molecular formula C26H33N3O4S2 and a molecular weight of 515.70 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
PubChem CID53087963
Molecular FormulaC26H33N3O4S2
Molecular Weight515.70 g/mol
Exact Mass515.19
IUPAC NameN-(4-ethylphenyl)-2-[2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)CC(C)Sc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)cc1
InChIInChI=1S/C26H33N3O4S2/c1-4-20-5-7-21(8-6-20)27-25(30)17-29-23-16-22(9-10-24(23)34-19(3)15-26(29)31)35(32,33)28-13-11-18(2)12-14-28/h5-10,16,18-19H,4,11-15,17H2,1-3H3,(H,27,30)
InChIKeyPCLVKKHCQCWWSO-UHFFFAOYSA-N
XLogP4.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide
CID 50799723
N-(4-ethylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 6623081
N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53087919
N-cyclohexyl-2-[(2R)-2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 92751856
N-(4-ethylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903155
N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53008313
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-methoxyphenyl)methyl]-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 22576846

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of 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) is N-(4-ethylphenyl)-2-[2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is CCc1ccc(NC(=O)CN2C(=O)CC(C)Sc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The InChIKey is PCLVKKHCQCWWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S2/c1-4-20-5-7-21(8-6-20)27-25(30)17-29-23-16-22(9-10-24(23)34-19(3)15-26(29)31)35(32,33)28-13-11-18(2)12-14-28/h5-10,16,18-19H,4,11-15,17H2,1-3H3,(H,27,30).
What are the key properties of N-(4-ethylphenyl)-2-[2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
N-(4-ethylphenyl)-2-[2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 515.70 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 53087963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).