N-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide

C16H18N4O3S — CID 119568446

IUPACN-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESNCC1(NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)CCCC1
InChIInChI=1S/C16H18N4O3S/c17-10-16(6-1-2-7-16)19-14(21)13-9-24-15(18-13)11-4-3-5-12(8-11)20(22)23/h3-5,8-9H,1-2,6-7,10,17H2,(H,19,21)
InChIKeyYJJDAULJOKHXMA-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.72
Rot. Bonds5

About N-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide

N-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 119568446) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
PubChem CID119568446
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESNCC1(NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)CCCC1
InChIInChI=1S/C16H18N4O3S/c17-10-16(6-1-2-7-16)19-14(21)13-9-24-15(18-13)11-4-3-5-12(8-11)20(22)23/h3-5,8-9H,1-2,6-7,10,17H2,(H,19,21)
InChIKeyYJJDAULJOKHXMA-UHFFFAOYSA-N
XLogP2.72
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(aminomethyl)cyclopentyl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 119567922
N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119499639
N-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119588771
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119509488
N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 111433598
2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119199433
(2R)-3-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119369388
N-[1-(aminomethyl)cyclopentyl]-2-(5-methylfuran-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119568385
N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120602389
N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 97011678
N-(3-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120557885
N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride
CID 119567681

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide (CID 119568446) is N-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide is NCC1(NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)CCCC1.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is YJJDAULJOKHXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c17-10-16(6-1-2-7-16)19-14(21)13-9-24-15(18-13)11-4-3-5-12(8-11)20(22)23/h3-5,8-9H,1-2,6-7,10,17H2,(H,19,21).
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
N-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119568446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).