2-(aminomethyl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide

C19H22N6OS — CID 119842674

IUPAC2-(aminomethyl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)c1csc(CN)n1
InChIInChI=1S/C19H22N6OS/c1-12-6-7-13(18-24-23-16-5-3-2-4-8-25(16)18)9-14(12)22-19(26)15-11-27-17(10-20)21-15/h6-7,9,11H,2-5,8,10,20H2,1H3,(H,22,26)
InChIKeyJXPPDUPCDUFSIY-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.15
Rot. Bonds4

About 2-(aminomethyl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 119842674) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID119842674
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name2-(aminomethyl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)c1csc(CN)n1
InChIInChI=1S/C19H22N6OS/c1-12-6-7-13(18-24-23-16-5-3-2-4-8-25(16)18)9-14(12)22-19(26)15-11-27-17(10-20)21-15/h6-7,9,11H,2-5,8,10,20H2,1H3,(H,22,26)
InChIKeyJXPPDUPCDUFSIY-UHFFFAOYSA-N
XLogP3.15
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(aminomethyl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

2-(aminomethyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119841775
2-(2-aminoethyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120617267
5-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-2-carboxamide
CID 35010182
3-amino-2-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 120502789
2,4-dichloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 33124501
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 33130406
2,4-dichloro-5-fluoro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55547668
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 55545741
2-(cyclopropylmethylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide;dihydrochloride
CID 119842661
N-(5-acetamido-2-methylphenyl)-2-(aminomethyl)-1,3-thiazole-4-carboxamide
CID 66376845
4-ethoxy-3-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 86938065
N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide
CID 35015279

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide (CID 119842674) is 2-(aminomethyl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide is Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)c1csc(CN)n1.
What is the InChIKey of 2-(aminomethyl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JXPPDUPCDUFSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-12-6-7-13(18-24-23-16-5-3-2-4-8-25(16)18)9-14(12)22-19(26)15-11-27-17(10-20)21-15/h6-7,9,11H,2-5,8,10,20H2,1H3,(H,22,26).
What are the key properties of 2-(aminomethyl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119842674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).