5-benzyl-N-[(3R)-5-methyl-8-[methyl(oxan-4-yl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C25H29N7O3S — CID 168951859

IUPAC5-benzyl-N-[(3R)-5-methyl-8-[methyl(oxan-4-yl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CSc2cc(N(C)C3CCOCC3)ncc21
InChIInChI=1S/C25H29N7O3S/c1-31(17-8-10-35-11-9-17)22-13-20-19(14-26-22)32(2)25(34)18(15-36-20)27-24(33)23-28-21(29-30-23)12-16-6-4-3-5-7-16/h3-7,13-14,17-18H,8-12,15H2,1-2H3,(H,27,33)(H,28,29,30)/t18-/m0/s1
InChIKeyJPVRIEZUMAPVBI-SFHVURJKSA-N
MW507.62 g/mol
LogP2.27
Rot. Bonds6

About 5-benzyl-N-[(3R)-5-methyl-8-[methyl(oxan-4-yl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3R)-5-methyl-8-[methyl(oxan-4-yl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 168951859) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is 5-benzyl-N-[(3R)-5-methyl-8-[methyl(oxan-4-yl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3R)-5-methyl-8-[methyl(oxan-4-yl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID168951859
Molecular FormulaC25H29N7O3S
Molecular Weight507.62 g/mol
Exact Mass507.21
IUPAC Name5-benzyl-N-[(3R)-5-methyl-8-[methyl(oxan-4-yl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CSc2cc(N(C)C3CCOCC3)ncc21
InChIInChI=1S/C25H29N7O3S/c1-31(17-8-10-35-11-9-17)22-13-20-19(14-26-22)32(2)25(34)18(15-36-20)27-24(33)23-28-21(29-30-23)12-16-6-4-3-5-7-16/h3-7,13-14,17-18H,8-12,15H2,1-2H3,(H,27,33)(H,28,29,30)/t18-/m0/s1
InChIKeyJPVRIEZUMAPVBI-SFHVURJKSA-N
XLogP2.27
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3R)-5-methyl-8-[methyl(oxan-4-yl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3R)-5-methyl-8-[methyl(oxan-4-yl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 168951859) is 5-benzyl-N-[(3R)-5-methyl-8-[methyl(oxan-4-yl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3R)-5-methyl-8-[methyl(oxan-4-yl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3R)-5-methyl-8-[methyl(oxan-4-yl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CSc2cc(N(C)C3CCOCC3)ncc21.
What is the InChIKey of 5-benzyl-N-[(3R)-5-methyl-8-[methyl(oxan-4-yl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is JPVRIEZUMAPVBI-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-31(17-8-10-35-11-9-17)22-13-20-19(14-26-22)32(2)25(34)18(15-36-20)27-24(33)23-28-21(29-30-23)12-16-6-4-3-5-7-16/h3-7,13-14,17-18H,8-12,15H2,1-2H3,(H,27,33)(H,28,29,30)/t18-/m0/s1.
What are the key properties of 5-benzyl-N-[(3R)-5-methyl-8-[methyl(oxan-4-yl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3R)-5-methyl-8-[methyl(oxan-4-yl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3R)-5-methyl-8-[methyl(oxan-4-yl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 168951859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).