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

C18H25ClN4O2S — CID 120623733

IUPAC2-(2-aminoethyl)-N-[[4-(butylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCCCCNC(=O)c1ccc(CNC(=O)c2csc(CCN)n2)cc1.Cl
InChIInChI=1S/C18H24N4O2S.ClH/c1-2-3-10-20-17(23)14-6-4-13(5-7-14)11-21-18(24)15-12-25-16(22-15)8-9-19;/h4-7,12H,2-3,8-11,19H2,1H3,(H,20,23)(H,21,24);1H
InChIKeyXTRARJZXLMONNT-UHFFFAOYSA-N
MW396.94 g/mol
LogP2.53
Rot. Bonds9

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

2-(2-aminoethyl)-N-[[4-(butylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 120623733) has the molecular formula C18H25ClN4O2S and a molecular weight of 396.94 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[[4-(butylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[[4-(butylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID120623733
Molecular FormulaC18H25ClN4O2S
Molecular Weight396.94 g/mol
Exact Mass396.14
IUPAC Name2-(2-aminoethyl)-N-[[4-(butylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCCCCNC(=O)c1ccc(CNC(=O)c2csc(CCN)n2)cc1.Cl
InChIInChI=1S/C18H24N4O2S.ClH/c1-2-3-10-20-17(23)14-6-4-13(5-7-14)11-21-18(24)15-12-25-16(22-15)8-9-19;/h4-7,12H,2-3,8-11,19H2,1H3,(H,20,23)(H,21,24);1H
InChIKeyXTRARJZXLMONNT-UHFFFAOYSA-N
XLogP2.53
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120646535
2-(2-aminoethyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120624690
2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120620357
2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 120620358
2-(2-aminoethyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621811
2-(2-aminoethyl)-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120639332
2-(2-aminoethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120633662
2-(2-aminoethyl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1,3-thiazole-4-carboxamide
CID 120646096
N,2-bis(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 66389522
2-(2-aminoethyl)-N-(4-ethoxybutyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120622259
2-(2-aminoethyl)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616033
2-(2-aminoethyl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120626099

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[[4-(butylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(2-aminoethyl)-N-[[4-(butylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 120623733) is 2-(2-aminoethyl)-N-[[4-(butylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(2-aminoethyl)-N-[[4-(butylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(2-aminoethyl)-N-[[4-(butylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride is CCCCNC(=O)c1ccc(CNC(=O)c2csc(CCN)n2)cc1.Cl.
What is the InChIKey of 2-(2-aminoethyl)-N-[[4-(butylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is XTRARJZXLMONNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.ClH/c1-2-3-10-20-17(23)14-6-4-13(5-7-14)11-21-18(24)15-12-25-16(22-15)8-9-19;/h4-7,12H,2-3,8-11,19H2,1H3,(H,20,23)(H,21,24);1H.
What are the key properties of 2-(2-aminoethyl)-N-[[4-(butylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-(2-aminoethyl)-N-[[4-(butylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 396.94 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[[4-(butylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 120623733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).