2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride

C17H21ClN4O2S — CID 119710762

IUPAC2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCc1nc(C(=O)NCc2cccc(NC(=O)C3CCC3)c2)cs1
InChIInChI=1S/C17H20N4O2S.ClH/c18-8-15-21-14(10-24-15)17(23)19-9-11-3-1-6-13(7-11)20-16(22)12-4-2-5-12;/h1,3,6-7,10,12H,2,4-5,8-9,18H2,(H,19,23)(H,20,22);1H
InChIKeyJOFZKOQGFYVHRO-UHFFFAOYSA-N
MW380.90 g/mol
LogP2.69
Rot. Bonds6

About 2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride

2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 119710762) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID119710762
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCc1nc(C(=O)NCc2cccc(NC(=O)C3CCC3)c2)cs1
InChIInChI=1S/C17H20N4O2S.ClH/c18-8-15-21-14(10-24-15)17(23)19-9-11-3-1-6-13(7-11)20-16(22)12-4-2-5-12;/h1,3,6-7,10,12H,2,4-5,8-9,18H2,(H,19,23)(H,20,22);1H
InChIKeyJOFZKOQGFYVHRO-UHFFFAOYSA-N
XLogP2.69
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminoethyl)-N-[[3-(cyclohexanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120624288
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CID 119752010
6-[[3-(cyclobutanecarbonylamino)phenyl]methylcarbamoyl]pyridine-2-carboxylic acid
CID 119180393
2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
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2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120624899
N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 120620223
2-(aminomethyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66378027
2-(aminomethyl)-N-[3-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119853111
N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide
CID 51117624
2-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119718237
N-[3-[[(1-aminocyclopropanecarbonyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 119710727
2-(aminomethyl)-N-[[3-(ethylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 119710762) is 2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride is Cl.NCc1nc(C(=O)NCc2cccc(NC(=O)C3CCC3)c2)cs1.
What is the InChIKey of 2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is JOFZKOQGFYVHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S.ClH/c18-8-15-21-14(10-24-15)17(23)19-9-11-3-1-6-13(7-11)20-16(22)12-4-2-5-12;/h1,3,6-7,10,12H,2,4-5,8-9,18H2,(H,19,23)(H,20,22);1H.
What are the key properties of 2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 380.90 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119710762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).