2-(2-aminoethyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride

C16H19ClN6O2S — CID 120631147

IUPAC2-(2-aminoethyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3csc(CCN)n3)n2)cc1.Cl
InChIInChI=1S/C16H18N6O2S.ClH/c1-24-11-4-2-10(3-5-11)15-20-13(21-22-15)8-18-16(23)12-9-25-14(19-12)6-7-17;/h2-5,9H,6-8,17H2,1H3,(H,18,23)(H,20,21,22);1H
InChIKeyRTJCGQSWWVDNID-UHFFFAOYSA-N
MW394.89 g/mol
LogP1.79
Rot. Bonds7

About 2-(2-aminoethyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride

2-(2-aminoethyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 120631147) has the molecular formula C16H19ClN6O2S and a molecular weight of 394.89 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID120631147
Molecular FormulaC16H19ClN6O2S
Molecular Weight394.89 g/mol
Exact Mass394.10
IUPAC Name2-(2-aminoethyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3csc(CCN)n3)n2)cc1.Cl
InChIInChI=1S/C16H18N6O2S.ClH/c1-24-11-4-2-10(3-5-11)15-20-13(21-22-15)8-18-16(23)12-9-25-14(19-12)6-7-17;/h2-5,9H,6-8,17H2,1H3,(H,18,23)(H,20,21,22);1H
InChIKeyRTJCGQSWWVDNID-UHFFFAOYSA-N
XLogP1.79
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.89
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-aminoethyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621811
2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide
CID 56523972
2-(3-chlorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide
CID 56523815
2-(2-aminoethyl)-N-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120618811
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride
CID 119319166
2-(2-aminoethyl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120626099
2-(2-aminoethyl)-N-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazole-4-carboxamide
CID 120618812
2-(2-aminoethyl)-N-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 120619873
7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride
CID 119776049
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 119776074
2-(2-aminoethyl)-N-[(2-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66372645

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(2-aminoethyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 120631147) is 2-(2-aminoethyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(2-aminoethyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(2-aminoethyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride is COc1ccc(-c2n[nH]c(CNC(=O)c3csc(CCN)n3)n2)cc1.Cl.
What is the InChIKey of 2-(2-aminoethyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is RTJCGQSWWVDNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S.ClH/c1-24-11-4-2-10(3-5-11)15-20-13(21-22-15)8-18-16(23)12-9-25-14(19-12)6-7-17;/h2-5,9H,6-8,17H2,1H3,(H,18,23)(H,20,21,22);1H.
What are the key properties of 2-(2-aminoethyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-(2-aminoethyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 394.89 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 120631147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).