2-(2-aminoethyl)-N-[4-(4-nitrophenyl)butyl]-1,3-thiazole-4-carboxamide;hydrochloride

C16H21ClN4O3S — CID 120631578

IUPAC2-(2-aminoethyl)-N-[4-(4-nitrophenyl)butyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCCc1nc(C(=O)NCCCCc2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C16H20N4O3S.ClH/c17-9-8-15-19-14(11-24-15)16(21)18-10-2-1-3-12-4-6-13(7-5-12)20(22)23;/h4-7,11H,1-3,8-10,17H2,(H,18,21);1H
InChIKeyAJZSOERLSJDBBF-UHFFFAOYSA-N
MW384.89 g/mol
LogP2.73
Rot. Bonds9

About 2-(2-aminoethyl)-N-[4-(4-nitrophenyl)butyl]-1,3-thiazole-4-carboxamide;hydrochloride

2-(2-aminoethyl)-N-[4-(4-nitrophenyl)butyl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 120631578) has the molecular formula C16H21ClN4O3S and a molecular weight of 384.89 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[4-(4-nitrophenyl)butyl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[4-(4-nitrophenyl)butyl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID120631578
Molecular FormulaC16H21ClN4O3S
Molecular Weight384.89 g/mol
Exact Mass384.10
IUPAC Name2-(2-aminoethyl)-N-[4-(4-nitrophenyl)butyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCCc1nc(C(=O)NCCCCc2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C16H20N4O3S.ClH/c17-9-8-15-19-14(11-24-15)16(21)18-10-2-1-3-12-4-6-13(7-5-12)20(22)23;/h4-7,11H,1-3,8-10,17H2,(H,18,21);1H
InChIKeyAJZSOERLSJDBBF-UHFFFAOYSA-N
XLogP2.73
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120633662
2-(2-aminoethyl)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616033
2-(aminomethyl)-N-(5-phenylpentyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119772378
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
4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride
CID 119320517
2-(2-aminoethyl)-N-[[4-(butylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120623733
2-(2-aminoethyl)-N-[3-(2-phenylethoxy)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120624379
3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride
CID 119320505
2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide
CID 120626306
2-(2-aminoethyl)-N-(4-ethoxybutyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120622259
2-(4-aminophenyl)-N-[4-(4-nitrophenyl)butyl]acetamide;hydrochloride
CID 119778289

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[4-(4-nitrophenyl)butyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(2-aminoethyl)-N-[4-(4-nitrophenyl)butyl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 120631578) is 2-(2-aminoethyl)-N-[4-(4-nitrophenyl)butyl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(2-aminoethyl)-N-[4-(4-nitrophenyl)butyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(2-aminoethyl)-N-[4-(4-nitrophenyl)butyl]-1,3-thiazole-4-carboxamide;hydrochloride is Cl.NCCc1nc(C(=O)NCCCCc2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of 2-(2-aminoethyl)-N-[4-(4-nitrophenyl)butyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is AJZSOERLSJDBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S.ClH/c17-9-8-15-19-14(11-24-15)16(21)18-10-2-1-3-12-4-6-13(7-5-12)20(22)23;/h4-7,11H,1-3,8-10,17H2,(H,18,21);1H.
What are the key properties of 2-(2-aminoethyl)-N-[4-(4-nitrophenyl)butyl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-(2-aminoethyl)-N-[4-(4-nitrophenyl)butyl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 384.89 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[4-(4-nitrophenyl)butyl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 120631578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).