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

C23H26N8O3S — CID 168952320

IUPAC2-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
SMILESCO[C@H]1CCN(c2cc3c(cn2)SC[C@H](NC(=O)c2nnn(Cc4ccccc4)n2)C(=O)N3C)C1
InChIInChI=1S/C23H26N8O3S/c1-29-18-10-20(30-9-8-16(13-30)34-2)24-11-19(18)35-14-17(23(29)33)25-22(32)21-26-28-31(27-21)12-15-6-4-3-5-7-15/h3-7,10-11,16-17H,8-9,12-14H2,1-2H3,(H,25,32)/t16-,17-/m0/s1
InChIKeyAGGWCRGGWZPKKE-IRXDYDNUSA-N
MW494.58 g/mol
LogP1.21
Rot. Bonds6

About 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

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 (PubChem CID 168952320) has the molecular formula C23H26N8O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID168952320
Molecular FormulaC23H26N8O3S
Molecular Weight494.58 g/mol
Exact Mass494.18
IUPAC Name2-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
SMILESCO[C@H]1CCN(c2cc3c(cn2)SC[C@H](NC(=O)c2nnn(Cc4ccccc4)n2)C(=O)N3C)C1
InChIInChI=1S/C23H26N8O3S/c1-29-18-10-20(30-9-8-16(13-30)34-2)24-11-19(18)35-14-17(23(29)33)25-22(32)21-26-28-31(27-21)12-15-6-4-3-5-7-15/h3-7,10-11,16-17H,8-9,12-14H2,1-2H3,(H,25,32)/t16-,17-/m0/s1
InChIKeyAGGWCRGGWZPKKE-IRXDYDNUSA-N
XLogP1.21
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
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
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)-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)-8-(dimethylamino)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 168952424
5-benzyl-N-[(3R)-8-(cyclopentylamino)-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 168951994
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
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
N-[(3S)-7-fluoro-8-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 168952410
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H]1CCN(c2cc3c(cn2)SC[C@H](NC(=O)c2nnn(Cc4ccccc4)n2)C(=O)N3C)C1.
What is the InChIKey of 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?
The InChIKey is AGGWCRGGWZPKKE-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H26N8O3S/c1-29-18-10-20(30-9-8-16(13-30)34-2)24-11-19(18)35-14-17(23(29)33)25-22(32)21-26-28-31(27-21)12-15-6-4-3-5-7-15/h3-7,10-11,16-17H,8-9,12-14H2,1-2H3,(H,25,32)/t16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 494.58 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168952320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).