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

C25H29N7O2S — CID 168951838

IUPAC1-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
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)CSc2cc(N(C)C3CCCC3)ncc21
InChIInChI=1S/C25H29N7O2S/c1-30(18-10-6-7-11-18)22-12-21-20(13-26-22)31(2)25(34)19(15-35-21)28-24(33)23-27-16-32(29-23)14-17-8-4-3-5-9-17/h3-5,8-9,12-13,16,18-19H,6-7,10-11,14-15H2,1-2H3,(H,28,33)/t19-/m0/s1
InChIKeyRLYXJMBXFYPTOD-IBGZPJMESA-N
MW491.62 g/mol
LogP2.97
Rot. Bonds6

About 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

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 (PubChem CID 168951838) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID168951838
Molecular FormulaC25H29N7O2S
Molecular Weight491.62 g/mol
Exact Mass491.21
IUPAC Name1-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
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)CSc2cc(N(C)C3CCCC3)ncc21
InChIInChI=1S/C25H29N7O2S/c1-30(18-10-6-7-11-18)22-12-21-20(13-26-22)31(2)25(34)19(15-35-21)28-24(33)23-27-16-32(29-23)14-17-8-4-3-5-9-17/h3-5,8-9,12-13,16,18-19H,6-7,10-11,14-15H2,1-2H3,(H,28,33)/t19-/m0/s1
InChIKeyRLYXJMBXFYPTOD-IBGZPJMESA-N
XLogP2.97
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)CSc2cc(N(C)C3CCCC3)ncc21.
What is the InChIKey of 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?
The InChIKey is RLYXJMBXFYPTOD-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-30(18-10-6-7-11-18)22-12-21-20(13-26-22)31(2)25(34)19(15-35-21)28-24(33)23-27-16-32(29-23)14-17-8-4-3-5-9-17/h3-5,8-9,12-13,16,18-19H,6-7,10-11,14-15H2,1-2H3,(H,28,33)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 491.62 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168951838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).