1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-(2-pyrrolidin-1-ylethylamino)-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one

C25H32N8O2S — CID 168952303

IUPAC1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-(2-pyrrolidin-1-ylethylamino)-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one
SMILESCN1C(=O)CCSc2cc(NCCN3CCCC3)ncc21.NC(=O)c1ncn(Cc2ccccc2)n1
InChIInChI=1S/C15H22N4OS.C10H10N4O/c1-18-12-11-17-14(10-13(12)21-9-4-15(18)20)16-5-8-19-6-2-3-7-19;11-9(15)10-12-7-14(13-10)6-8-4-2-1-3-5-8/h10-11H,2-9H2,1H3,(H,16,17);1-5,7H,6H2,(H2,11,15)
InChIKeyNXUKKOGMPNDBCL-UHFFFAOYSA-N
MW508.65 g/mol
LogP2.47
Rot. Bonds7

About 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-(2-pyrrolidin-1-ylethylamino)-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one

1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-(2-pyrrolidin-1-ylethylamino)-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one (PubChem CID 168952303) has the molecular formula C25H32N8O2S and a molecular weight of 508.65 g/mol. Its IUPAC name is 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-(2-pyrrolidin-1-ylethylamino)-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one.

Molecular Properties

Compound Name1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-(2-pyrrolidin-1-ylethylamino)-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one
PubChem CID168952303
Molecular FormulaC25H32N8O2S
Molecular Weight508.65 g/mol
Exact Mass508.24
IUPAC Name1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-(2-pyrrolidin-1-ylethylamino)-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one
SMILESCN1C(=O)CCSc2cc(NCCN3CCCC3)ncc21.NC(=O)c1ncn(Cc2ccccc2)n1
InChIInChI=1S/C15H22N4OS.C10H10N4O/c1-18-12-11-17-14(10-13(12)21-9-4-15(18)20)16-5-8-19-6-2-3-7-19;11-9(15)10-12-7-14(13-10)6-8-4-2-1-3-5-8/h10-11H,2-9H2,1H3,(H,16,17);1-5,7H,6H2,(H2,11,15)
InChIKeyNXUKKOGMPNDBCL-UHFFFAOYSA-N
XLogP2.47
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-(2-pyrrolidin-1-ylethylamino)-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one with MolForge

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Related Compounds

1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]oxazepin-4-one
CID 168952282
1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;5-methyl-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 168951845
8-(2-hydroxyethylamino)-5-methyl-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one
CID 168952256
1-benzyl-1,2,4-triazole-3-carboxamide;2-(2,2-difluorocyclopropyl)-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
CID 145225512
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-[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-8-[methyl(4,4,4-trifluorobutyl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952397
1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide
CID 12774367
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
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-7-(4-quinolin-6-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 153359936
6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one
CID 160980101

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-(2-pyrrolidin-1-ylethylamino)-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one?
The IUPAC name of 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-(2-pyrrolidin-1-ylethylamino)-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one (CID 168952303) is 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-(2-pyrrolidin-1-ylethylamino)-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one.
What is the SMILES notation for 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-(2-pyrrolidin-1-ylethylamino)-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one?
The canonical SMILES for 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-(2-pyrrolidin-1-ylethylamino)-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one is CN1C(=O)CCSc2cc(NCCN3CCCC3)ncc21.NC(=O)c1ncn(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-(2-pyrrolidin-1-ylethylamino)-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one?
The InChIKey is NXUKKOGMPNDBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS.C10H10N4O/c1-18-12-11-17-14(10-13(12)21-9-4-15(18)20)16-5-8-19-6-2-3-7-19;11-9(15)10-12-7-14(13-10)6-8-4-2-1-3-5-8/h10-11H,2-9H2,1H3,(H,16,17);1-5,7H,6H2,(H2,11,15).
What are the key properties of 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-(2-pyrrolidin-1-ylethylamino)-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one?
1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-(2-pyrrolidin-1-ylethylamino)-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one has a molecular weight of 508.65 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-(2-pyrrolidin-1-ylethylamino)-2,3-dihydropyrido[4,3-b][1,4]thiazepin-4-one is sourced from PubChem (CID 168952303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).