2-benzyl-N-[(3R)-5-methyl-7-[(3R)-3-methylpiperidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide

C25H29N7O2S — CID 168952302

IUPAC2-benzyl-N-[(3R)-5-methyl-7-[(3R)-3-methylpiperidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide
SMILESC[C@@H]1CCCN(c2ccc3c(c2)N(C)C(=O)[C@@H](NC(=O)c2nnn(Cc4ccccc4)n2)CS3)C1
InChIInChI=1S/C25H29N7O2S/c1-17-7-6-12-31(14-17)19-10-11-22-21(13-19)30(2)25(34)20(16-35-22)26-24(33)23-27-29-32(28-23)15-18-8-4-3-5-9-18/h3-5,8-11,13,17,20H,6-7,12,14-16H2,1-2H3,(H,26,33)/t17-,20+/m1/s1
InChIKeyDXIOUIHXXRRWHP-XLIONFOSSA-N
MW491.62 g/mol
LogP2.82
Rot. Bonds5

About 2-benzyl-N-[(3R)-5-methyl-7-[(3R)-3-methylpiperidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide

2-benzyl-N-[(3R)-5-methyl-7-[(3R)-3-methylpiperidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide (PubChem CID 168952302) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-benzyl-N-[(3R)-5-methyl-7-[(3R)-3-methylpiperidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(3R)-5-methyl-7-[(3R)-3-methylpiperidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide
PubChem CID168952302
Molecular FormulaC25H29N7O2S
Molecular Weight491.62 g/mol
Exact Mass491.21
IUPAC Name2-benzyl-N-[(3R)-5-methyl-7-[(3R)-3-methylpiperidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide
SMILESC[C@@H]1CCCN(c2ccc3c(c2)N(C)C(=O)[C@@H](NC(=O)c2nnn(Cc4ccccc4)n2)CS3)C1
InChIInChI=1S/C25H29N7O2S/c1-17-7-6-12-31(14-17)19-10-11-22-21(13-19)30(2)25(34)20(16-35-22)26-24(33)23-27-29-32(28-23)15-18-8-4-3-5-9-18/h3-5,8-11,13,17,20H,6-7,12,14-16H2,1-2H3,(H,26,33)/t17-,20+/m1/s1
InChIKeyDXIOUIHXXRRWHP-XLIONFOSSA-N
XLogP2.82
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-benzyl-N-[(3R)-5-methyl-7-[(3R)-3-methylpiperidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide with MolForge

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Related Compounds

2-benzyl-N-[(3R)-7-(3,3-difluoropiperidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide
CID 168952135
1-benzyl-N-[(3R)-5-methyl-4-oxo-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952003
2-benzyl-N-[(3R)-8-[(3S)-3-methoxypyrrolidin-1-yl]-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]tetrazole-5-carboxamide
CID 168952320
1-benzyl-N-[(3R)-7-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952081
N-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 168952007
5-benzyl-N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146702426
1-[(2-chlorophenyl)methyl]-N-[(3R)-7-fluoro-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168951966
1-benzyl-N-[(3R)-8-[cyclopentyl(methyl)amino]-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168951838
5-benzyl-N-[(3R)-7-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 168951921
1-benzyl-N-[(3R)-8-(3,3-dimethyl-2-oxoazetidin-1-yl)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952080
1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane
CID 159417985
1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,5]benzothiazepin-3-yl]imidazole-4-carboxamide;methane
CID 160561524

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(3R)-5-methyl-7-[(3R)-3-methylpiperidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide?
The IUPAC name of 2-benzyl-N-[(3R)-5-methyl-7-[(3R)-3-methylpiperidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide (CID 168952302) is 2-benzyl-N-[(3R)-5-methyl-7-[(3R)-3-methylpiperidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(3R)-5-methyl-7-[(3R)-3-methylpiperidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-[(3R)-5-methyl-7-[(3R)-3-methylpiperidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide is C[C@@H]1CCCN(c2ccc3c(c2)N(C)C(=O)[C@@H](NC(=O)c2nnn(Cc4ccccc4)n2)CS3)C1.
What is the InChIKey of 2-benzyl-N-[(3R)-5-methyl-7-[(3R)-3-methylpiperidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide?
The InChIKey is DXIOUIHXXRRWHP-XLIONFOSSA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-17-7-6-12-31(14-17)19-10-11-22-21(13-19)30(2)25(34)20(16-35-22)26-24(33)23-27-29-32(28-23)15-18-8-4-3-5-9-18/h3-5,8-11,13,17,20H,6-7,12,14-16H2,1-2H3,(H,26,33)/t17-,20+/m1/s1.
What are the key properties of 2-benzyl-N-[(3R)-5-methyl-7-[(3R)-3-methylpiperidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide?
2-benzyl-N-[(3R)-5-methyl-7-[(3R)-3-methylpiperidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide has a molecular weight of 491.62 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(3R)-5-methyl-7-[(3R)-3-methylpiperidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide is sourced from PubChem (CID 168952302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).