N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide

C14H16N4O3S — CID 119499639

IUPACN-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESCC(N)CCNC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H16N4O3S/c1-9(15)5-6-16-13(19)12-8-22-14(17-12)10-3-2-4-11(7-10)18(20)21/h2-4,7-9H,5-6,15H2,1H3,(H,16,19)
InChIKeyNHKSUVQZAQWRCB-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.19
Rot. Bonds6

About N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide

N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 119499639) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
PubChem CID119499639
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC NameN-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESCC(N)CCNC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H16N4O3S/c1-9(15)5-6-16-13(19)12-8-22-14(17-12)10-3-2-4-11(7-10)18(20)21/h2-4,7-9H,5-6,15H2,1H3,(H,16,19)
InChIKeyNHKSUVQZAQWRCB-UHFFFAOYSA-N
XLogP2.19
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.19
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-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 111433598
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119509488
N-(3-aminobutyl)-2-(3-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 119496862
N-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119588771
(2R)-3-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119369388
2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119199433
N-(3-aminobutyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119495584
N-(3-aminobutyl)-2-(2-chlorophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119496538
N-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119568446
N-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119998315
N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120602389
N-(3-aminobutyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119499385

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide (CID 119499639) is N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide is CC(N)CCNC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NHKSUVQZAQWRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9(15)5-6-16-13(19)12-8-22-14(17-12)10-3-2-4-11(7-10)18(20)21/h2-4,7-9H,5-6,15H2,1H3,(H,16,19).
What are the key properties of N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 320.37 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119499639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).