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

C16H21Cl2N3OS — CID 119769463

IUPAC2-(aminomethyl)-N-butyl-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCCCCN(Cc1ccccc1Cl)C(=O)c1csc(CN)n1.Cl
InChIInChI=1S/C16H20ClN3OS.ClH/c1-2-3-8-20(10-12-6-4-5-7-13(12)17)16(21)14-11-22-15(9-18)19-14;/h4-7,11H,2-3,8-10,18H2,1H3;1H
InChIKeyROXUSGSYGQEASU-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.12
Rot. Bonds7

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

2-(aminomethyl)-N-butyl-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 119769463) has the molecular formula C16H21Cl2N3OS and a molecular weight of 374.34 g/mol. Its IUPAC name is 2-(aminomethyl)-N-butyl-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-N-butyl-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID119769463
Molecular FormulaC16H21Cl2N3OS
Molecular Weight374.34 g/mol
Exact Mass373.08
IUPAC Name2-(aminomethyl)-N-butyl-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCCCCN(Cc1ccccc1Cl)C(=O)c1csc(CN)n1.Cl
InChIInChI=1S/C16H20ClN3OS.ClH/c1-2-3-8-20(10-12-6-4-5-7-13(12)17)16(21)14-11-22-15(9-18)19-14;/h4-7,11H,2-3,8-10,18H2,1H3;1H
InChIKeyROXUSGSYGQEASU-UHFFFAOYSA-N
XLogP4.12
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-N-(2-amino-2-oxoethyl)-N-butyl-1,3-thiazole-4-carboxamide
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2-(aminomethyl)-N-[(2-chlorophenyl)methyl]-N-cyclopentyl-1,3-thiazole-4-carboxamide
CID 100645896
ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42768165
2-(aminomethyl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119778595
2-(aminomethyl)-N-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119681703
2-(aminomethyl)-N-[3-(dimethylamino)propyl]-N-ethyl-1,3-thiazole-4-carboxamide
CID 102992909
2-(aminomethyl)-N,N-bis(3-methylbutyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119672604
2-(aminomethyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-propyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 119783817
2-(1-aminoethyl)-N-[(2-chlorophenyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 66388886
2-(aminomethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride
CID 119688844
2-(aminomethyl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 119694671
2-(aminomethyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 119783818

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-butyl-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(aminomethyl)-N-butyl-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 119769463) is 2-(aminomethyl)-N-butyl-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-N-butyl-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-N-butyl-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride is CCCCN(Cc1ccccc1Cl)C(=O)c1csc(CN)n1.Cl.
What is the InChIKey of 2-(aminomethyl)-N-butyl-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is ROXUSGSYGQEASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS.ClH/c1-2-3-8-20(10-12-6-4-5-7-13(12)17)16(21)14-11-22-15(9-18)19-14;/h4-7,11H,2-3,8-10,18H2,1H3;1H.
What are the key properties of 2-(aminomethyl)-N-butyl-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-(aminomethyl)-N-butyl-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 374.34 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-butyl-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119769463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).