1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;5-methyl-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-4-one

C25H27N7O2S — CID 168951845

IUPAC1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;5-methyl-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCN1C(=O)CCSc2ccc(N3CCCC3)cc21.N#Cc1ccccc1Cn1cnc(C(N)=O)n1
InChIInChI=1S/C14H18N2OS.C11H9N5O/c1-15-12-10-11(16-7-2-3-8-16)4-5-13(12)18-9-6-14(15)17;12-5-8-3-1-2-4-9(8)6-16-7-14-11(15-16)10(13)17/h4-5,10H,2-3,6-9H2,1H3;1-4,7H,6H2,(H2,13,17)
InChIKeyVLVQBQMSBFRYAS-UHFFFAOYSA-N
MW489.61 g/mol
LogP3.04
Rot. Bonds4

About 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;5-methyl-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-4-one

1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;5-methyl-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 168951845) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;5-methyl-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;5-methyl-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID168951845
Molecular FormulaC25H27N7O2S
Molecular Weight489.61 g/mol
Exact Mass489.19
IUPAC Name1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;5-methyl-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCN1C(=O)CCSc2ccc(N3CCCC3)cc21.N#Cc1ccccc1Cn1cnc(C(N)=O)n1
InChIInChI=1S/C14H18N2OS.C11H9N5O/c1-15-12-10-11(16-7-2-3-8-16)4-5-13(12)18-9-6-14(15)17;12-5-8-3-1-2-4-9(8)6-16-7-14-11(15-16)10(13)17/h4-5,10H,2-3,6-9H2,1H3;1-4,7H,6H2,(H2,13,17)
InChIKeyVLVQBQMSBFRYAS-UHFFFAOYSA-N
XLogP3.04
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
CID 145225698
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
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-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
methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925124
1-[(2,6-dimethylphenyl)methyl]-1,2,4-triazole-3-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 153359960
methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 103912299
4-amino-1-[(2-cyanophenyl)methyl]pyrazole-3-carboxamide
CID 107345205
2-[[4-[(2S)-3-methyl-4-oxo-1,3-thiazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 99966076
3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxamide
CID 58638278
4-(azepan-1-yl)-2-ethylbenzonitrile
CID 84692086
2-[(3-methyl-2-oxo-7-piperidin-1-ylimidazo[4,5-b]pyridin-1-yl)methyl]benzonitrile
CID 123666107

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;5-methyl-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 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) is 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;5-methyl-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;5-methyl-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;5-methyl-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-4-one is CN1C(=O)CCSc2ccc(N3CCCC3)cc21.N#Cc1ccccc1Cn1cnc(C(N)=O)n1.
What is the InChIKey of 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;5-methyl-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is VLVQBQMSBFRYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS.C11H9N5O/c1-15-12-10-11(16-7-2-3-8-16)4-5-13(12)18-9-6-14(15)17;12-5-8-3-1-2-4-9(8)6-16-7-14-11(15-16)10(13)17/h4-5,10H,2-3,6-9H2,1H3;1-4,7H,6H2,(H2,13,17).
What are the key properties of 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;5-methyl-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-4-one?
1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;5-methyl-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 489.61 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;5-methyl-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 168951845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).