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

C14H15N3O4S — CID 111433598

IUPACN-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESCC(O)CCNC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H15N3O4S/c1-9(18)5-6-15-13(19)12-8-22-14(16-12)10-3-2-4-11(7-10)17(20)21/h2-4,7-9,18H,5-6H2,1H3,(H,15,19)
InChIKeyWNHWYODAABKMJP-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.22
Rot. Bonds6

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

N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 111433598) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
PubChem CID111433598
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC NameN-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESCC(O)CCNC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H15N3O4S/c1-9(18)5-6-15-13(19)12-8-22-14(16-12)10-3-2-4-11(7-10)17(20)21/h2-4,7-9,18H,5-6H2,1H3,(H,15,19)
InChIKeyWNHWYODAABKMJP-UHFFFAOYSA-N
XLogP2.22
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.22
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-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119499639
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119509488
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-(3-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 119496862
N-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119568446
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 110022928
N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120602389
4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119173091
N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]ethanamine
CID 64543684
N-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119998315

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide (CID 111433598) is N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide is CC(O)CCNC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WNHWYODAABKMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-9(18)5-6-15-13(19)12-8-22-14(16-12)10-3-2-4-11(7-10)17(20)21/h2-4,7-9,18H,5-6H2,1H3,(H,15,19).
What are the key properties of N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 321.36 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 111433598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).