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

C25H31N3O5S2 — CID 93059594

IUPACN-(2-methoxyphenyl)-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCOc1ccccc1NC(=O)CN1C(=O)C[C@H](C)Sc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21
InChIInChI=1S/C25H31N3O5S2/c1-17-10-12-27(13-11-17)35(31,32)19-8-9-23-21(15-19)28(25(30)14-18(2)34-23)16-24(29)26-20-6-4-5-7-22(20)33-3/h4-9,15,17-18H,10-14,16H2,1-3H3,(H,26,29)/t18-/m0/s1
InChIKeyLXMRTVPJSSSDRK-SFHVURJKSA-N
MW517.67 g/mol
LogP3.97
Rot. Bonds6

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

N-(2-methoxyphenyl)-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 93059594) has the molecular formula C25H31N3O5S2 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
PubChem CID93059594
Molecular FormulaC25H31N3O5S2
Molecular Weight517.67 g/mol
Exact Mass517.17
IUPAC NameN-(2-methoxyphenyl)-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCOc1ccccc1NC(=O)CN1C(=O)C[C@H](C)Sc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21
InChIInChI=1S/C25H31N3O5S2/c1-17-10-12-27(13-11-17)35(31,32)19-8-9-23-21(15-19)28(25(30)14-18(2)34-23)16-24(29)26-20-6-4-5-7-22(20)33-3/h4-9,15,17-18H,10-14,16H2,1-3H3,(H,26,29)/t18-/m0/s1
InChIKeyLXMRTVPJSSSDRK-SFHVURJKSA-N
XLogP3.97
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-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-(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-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-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-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
N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53008313
methyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 20917549
N-(2-fluorophenyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide
CID 50794890
N-[2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 27211523

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of 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) is N-(2-methoxyphenyl)-2-[(2S)-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-(2-methoxyphenyl)-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is COc1ccccc1NC(=O)CN1C(=O)C[C@H](C)Sc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21.
What is the InChIKey of N-(2-methoxyphenyl)-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The InChIKey is LXMRTVPJSSSDRK-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31N3O5S2/c1-17-10-12-27(13-11-17)35(31,32)19-8-9-23-21(15-19)28(25(30)14-18(2)34-23)16-24(29)26-20-6-4-5-7-22(20)33-3/h4-9,15,17-18H,10-14,16H2,1-3H3,(H,26,29)/t18-/m0/s1.
What are the key properties of N-(2-methoxyphenyl)-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
N-(2-methoxyphenyl)-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 517.67 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 93059594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).