2-amino-N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide

C14H14N4O3S — CID 71852591

IUPAC2-amino-N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
SMILESCc1csc(N(C(=O)c2cccc([N+](=O)[O-])c2N)C2CC2)n1
InChIInChI=1S/C14H14N4O3S/c1-8-7-22-14(16-8)17(9-5-6-9)13(19)10-3-2-4-11(12(10)15)18(20)21/h2-4,7,9H,5-6,15H2,1H3
InChIKeyYXXVHXZUPXCJIS-UHFFFAOYSA-N
MW318.36 g/mol
LogP2.75
Rot. Bonds4

About 2-amino-N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide

2-amino-N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide (PubChem CID 71852591) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-amino-N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
PubChem CID71852591
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name2-amino-N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
SMILESCc1csc(N(C(=O)c2cccc([N+](=O)[O-])c2N)C2CC2)n1
InChIInChI=1S/C14H14N4O3S/c1-8-7-22-14(16-8)17(9-5-6-9)13(19)10-3-2-4-11(12(10)15)18(20)21/h2-4,7,9H,5-6,15H2,1H3
InChIKeyYXXVHXZUPXCJIS-UHFFFAOYSA-N
XLogP2.75
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of 2-amino-N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide (CID 71852591) is 2-amino-N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide is Cc1csc(N(C(=O)c2cccc([N+](=O)[O-])c2N)C2CC2)n1.
What is the InChIKey of 2-amino-N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The InChIKey is YXXVHXZUPXCJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-8-7-22-14(16-8)17(9-5-6-9)13(19)10-3-2-4-11(12(10)15)18(20)21/h2-4,7,9H,5-6,15H2,1H3.
What are the key properties of 2-amino-N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
2-amino-N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide has a molecular weight of 318.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 71852591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).