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

C13H14N4O3S — CID 66390801

IUPAC2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESCc1c(NC(=O)c2csc(C(C)N)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-7-9(4-3-5-11(7)17(19)20)15-12(18)10-6-21-13(16-10)8(2)14/h3-6,8H,14H2,1-2H3,(H,15,18)
InChIKeyNGPHZKYBERKQRN-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.63
Rot. Bonds4

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

2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 66390801) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide
PubChem CID66390801
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESCc1c(NC(=O)c2csc(C(C)N)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-7-9(4-3-5-11(7)17(19)20)15-12(18)10-6-21-13(16-10)8(2)14/h3-6,8H,14H2,1-2H3,(H,15,18)
InChIKeyNGPHZKYBERKQRN-UHFFFAOYSA-N
XLogP2.63
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.63
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

2-(1-aminoethyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 66390995
2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid
CID 66388794
2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 107811028
2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 66389507
2-(1-aminoethyl)-N-[2-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 66388563
N-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 84551093
2-(1-aminoethyl)-N-(5-chloro-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 66373820
2-(aminomethyl)-N-(2-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 66378018
5-methyl-N-(2-methyl-3-nitrophenyl)-1,2-oxazole-3-carboxamide
CID 17255520
N-(2-methyl-3-nitrophenyl)quinoxaline-2-carboxamide
CID 17420585
N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide
CID 675560
(2-methyl-3-nitrophenyl)urea
CID 22416531

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide (CID 66390801) is 2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide is Cc1c(NC(=O)c2csc(C(C)N)n2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NGPHZKYBERKQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-7-9(4-3-5-11(7)17(19)20)15-12(18)10-6-21-13(16-10)8(2)14/h3-6,8H,14H2,1-2H3,(H,15,18).
What are the key properties of 2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide?
2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 306.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 66390801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).