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

C25H31N3O5S2 — CID 22576846

IUPACN-[(4-methoxyphenyl)methyl]-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)CC(C)Sc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1
InChIInChI=1S/C25H31N3O5S2/c1-18-14-25(30)28(17-24(29)26-16-19-6-8-20(33-2)9-7-19)22-15-21(10-11-23(22)34-18)35(31,32)27-12-4-3-5-13-27/h6-11,15,18H,3-5,12-14,16-17H2,1-2H3,(H,26,29)
InChIKeyHWZQQXNYBBJCAD-UHFFFAOYSA-N
MW517.67 g/mol
LogP3.40
Rot. Bonds7

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

N-[(4-methoxyphenyl)methyl]-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (PubChem CID 22576846) has the molecular formula C25H31N3O5S2 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
PubChem CID22576846
Molecular FormulaC25H31N3O5S2
Molecular Weight517.67 g/mol
Exact Mass517.17
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)CC(C)Sc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1
InChIInChI=1S/C25H31N3O5S2/c1-18-14-25(30)28(17-24(29)26-16-19-6-8-20(33-2)9-7-19)22-15-21(10-11-23(22)34-18)35(31,32)27-12-4-3-5-13-27/h6-11,15,18H,3-5,12-14,16-17H2,1-2H3,(H,26,29)
InChIKeyHWZQQXNYBBJCAD-UHFFFAOYSA-N
XLogP3.40
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(3S)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059462
N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53008313
N-cyclohexyl-2-[(2R)-2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 92751856
2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide
CID 50799723
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-(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-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-[(4-methoxyphenyl)methyl]-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide
CID 50794787
N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 20903001

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (CID 22576846) is N-[(4-methoxyphenyl)methyl]-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is COc1ccc(CNC(=O)CN2C(=O)CC(C)Sc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The InChIKey is HWZQQXNYBBJCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S2/c1-18-14-25(30)28(17-24(29)26-16-19-6-8-20(33-2)9-7-19)22-15-21(10-11-23(22)34-18)35(31,32)27-12-4-3-5-13-27/h6-11,15,18H,3-5,12-14,16-17H2,1-2H3,(H,26,29).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
N-[(4-methoxyphenyl)methyl]-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide has a molecular weight of 517.67 g/mol, XLogP of 3.40, 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-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 22576846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).