4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride

C17H22ClN5O2S — CID 119765353

IUPAC4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride
SMILESCc1cccc(NC(=O)N2CCN(C(=O)c3csc(CN)n3)CC2)c1.Cl
InChIInChI=1S/C17H21N5O2S.ClH/c1-12-3-2-4-13(9-12)19-17(24)22-7-5-21(6-8-22)16(23)14-11-25-15(10-18)20-14;/h2-4,9,11H,5-8,10,18H2,1H3,(H,19,24);1H
InChIKeyMJFZRKGXEYWPSG-UHFFFAOYSA-N
MW395.92 g/mol
LogP2.32
Rot. Bonds3

About 4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride

4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride (PubChem CID 119765353) has the molecular formula C17H22ClN5O2S and a molecular weight of 395.92 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride
PubChem CID119765353
Molecular FormulaC17H22ClN5O2S
Molecular Weight395.92 g/mol
Exact Mass395.12
IUPAC Name4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride
SMILESCc1cccc(NC(=O)N2CCN(C(=O)c3csc(CN)n3)CC2)c1.Cl
InChIInChI=1S/C17H21N5O2S.ClH/c1-12-3-2-4-13(9-12)19-17(24)22-7-5-21(6-8-22)16(23)14-11-25-15(10-18)20-14;/h2-4,9,11H,5-8,10,18H2,1H3,(H,19,24);1H
InChIKeyMJFZRKGXEYWPSG-UHFFFAOYSA-N
XLogP2.32
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-benzyl-1,3-thiazole-4-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56509552
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 119710646
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(3-methylanilino)piperidin-1-yl]methanone
CID 120647291
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone;hydrochloride
CID 119708708
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119879941
2-(aminomethyl)-N-[3-(thiomorpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119759636
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119829444
1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
CID 16948435
4-benzoyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 18101727
N-(3-methylphenyl)-4-(4-methylthiophene-3-carbonyl)piperazine-1-carboxamide
CID 122146787
4-(3-aminobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride
CID 119765351
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone;hydrochloride
CID 119729984

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride?
The IUPAC name of 4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride (CID 119765353) is 4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride?
The canonical SMILES for 4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride is Cc1cccc(NC(=O)N2CCN(C(=O)c3csc(CN)n3)CC2)c1.Cl.
What is the InChIKey of 4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride?
The InChIKey is MJFZRKGXEYWPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S.ClH/c1-12-3-2-4-13(9-12)19-17(24)22-7-5-21(6-8-22)16(23)14-11-25-15(10-18)20-14;/h2-4,9,11H,5-8,10,18H2,1H3,(H,19,24);1H.
What are the key properties of 4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride?
4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 395.92 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 119765353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).