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

C19H23ClN6OS — CID 120617267

IUPAC2-(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
SMILESCl.NCCc1nc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cs1
InChIInChI=1S/C19H22N6OS.ClH/c20-9-8-17-22-15(12-27-17)19(26)21-14-6-4-5-13(11-14)18-24-23-16-7-2-1-3-10-25(16)18;/h4-6,11-12H,1-3,7-10,20H2,(H,21,26);1H
InChIKeyIWSDTDLSYKMPGX-UHFFFAOYSA-N
MW418.95 g/mol
LogP3.30
Rot. Bonds5

About 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

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 (PubChem CID 120617267) has the molecular formula C19H23ClN6OS and a molecular weight of 418.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID120617267
Molecular FormulaC19H23ClN6OS
Molecular Weight418.95 g/mol
Exact Mass418.13
IUPAC Name2-(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
SMILESCl.NCCc1nc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cs1
InChIInChI=1S/C19H22N6OS.ClH/c20-9-8-17-22-15(12-27-17)19(26)21-14-6-4-5-13(11-14)18-24-23-16-7-2-1-3-10-25(16)18;/h4-6,11-12H,1-3,7-10,20H2,(H,21,26);1H
InChIKeyIWSDTDLSYKMPGX-UHFFFAOYSA-N
XLogP3.30
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

3-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
CID 119266721
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-(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
4-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 119680951
2-(2-aminoethyl)-N-[3-(1-ethyltetrazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120634528
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-3-carboxamide
CID 47074777
4-chloro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889079
3-methyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]thiophene-2-carboxamide
CID 91889062
4-ethyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiadiazole-5-carboxamide
CID 9206575
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
3,5-dichloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 18289911
2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 119943765

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.NCCc1nc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cs1.
What is the InChIKey of 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?
The InChIKey is IWSDTDLSYKMPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS.ClH/c20-9-8-17-22-15(12-27-17)19(26)21-14-6-4-5-13(11-14)18-24-23-16-7-2-1-3-10-25(16)18;/h4-6,11-12H,1-3,7-10,20H2,(H,21,26);1H.
What are the key properties of 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?
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 has a molecular weight of 418.95 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 120617267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).