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

C24H25F2N7O2S — CID 168952135

IUPAC2-benzyl-N-[(3R)-7-(3,3-difluoropiperidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nnn(Cc3ccccc3)n2)CSc2ccc(N3CCCC(F)(F)C3)cc21
InChIInChI=1S/C24H25F2N7O2S/c1-31-19-12-17(32-11-5-10-24(25,26)15-32)8-9-20(19)36-14-18(23(31)35)27-22(34)21-28-30-33(29-21)13-16-6-3-2-4-7-16/h2-4,6-9,12,18H,5,10-11,13-15H2,1H3,(H,27,34)/t18-/m0/s1
InChIKeySJTVDLJGRBOIRU-SFHVURJKSA-N
MW513.57 g/mol
LogP2.82
Rot. Bonds5

About 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

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 (PubChem CID 168952135) has the molecular formula C24H25F2N7O2S and a molecular weight of 513.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-benzyl-N-[(3R)-7-(3,3-difluoropiperidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide
PubChem CID168952135
Molecular FormulaC24H25F2N7O2S
Molecular Weight513.57 g/mol
Exact Mass513.18
IUPAC Name2-benzyl-N-[(3R)-7-(3,3-difluoropiperidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nnn(Cc3ccccc3)n2)CSc2ccc(N3CCCC(F)(F)C3)cc21
InChIInChI=1S/C24H25F2N7O2S/c1-31-19-12-17(32-11-5-10-24(25,26)15-32)8-9-20(19)36-14-18(23(31)35)27-22(34)21-28-30-33(29-21)13-16-6-3-2-4-7-16/h2-4,6-9,12,18H,5,10-11,13-15H2,1H3,(H,27,34)/t18-/m0/s1
InChIKeySJTVDLJGRBOIRU-SFHVURJKSA-N
XLogP2.82
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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-[(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
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
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-[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
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
2-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]tetrazole-5-carboxamide
CID 118557397

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)[C@@H](NC(=O)c2nnn(Cc3ccccc3)n2)CSc2ccc(N3CCCC(F)(F)C3)cc21.
What is the InChIKey of 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?
The InChIKey is SJTVDLJGRBOIRU-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25F2N7O2S/c1-31-19-12-17(32-11-5-10-24(25,26)15-32)8-9-20(19)36-14-18(23(31)35)27-22(34)21-28-30-33(29-21)13-16-6-3-2-4-7-16/h2-4,6-9,12,18H,5,10-11,13-15H2,1H3,(H,27,34)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 513.57 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)-7-(3,3-difluoropiperidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]tetrazole-5-carboxamide is sourced from PubChem (CID 168952135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).