N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-nitropyridin-2-amine

C14H12N4O3S — CID 16960804

IUPACN-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-nitropyridin-2-amine
SMILESCc1nc(-c2ccc(CNc3ccc([N+](=O)[O-])cn3)o2)cs1
InChIInChI=1S/C14H12N4O3S/c1-9-17-12(8-22-9)13-4-3-11(21-13)7-16-14-5-2-10(6-15-14)18(19)20/h2-6,8H,7H2,1H3,(H,15,16)
InChIKeyRQVFTJBRPHKRCV-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.63
Rot. Bonds5

About N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-nitropyridin-2-amine

N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-nitropyridin-2-amine (PubChem CID 16960804) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-nitropyridin-2-amine
PubChem CID16960804
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC NameN-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-nitropyridin-2-amine
SMILESCc1nc(-c2ccc(CNc3ccc([N+](=O)[O-])cn3)o2)cs1
InChIInChI=1S/C14H12N4O3S/c1-9-17-12(8-22-9)13-4-3-11(21-13)7-16-14-5-2-10(6-15-14)18(19)20/h2-6,8H,7H2,1H3,(H,15,16)
InChIKeyRQVFTJBRPHKRCV-UHFFFAOYSA-N
XLogP3.63
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-nitropyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-nitropyridin-2-amine (CID 16960804) is N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-nitropyridin-2-amine is Cc1nc(-c2ccc(CNc3ccc([N+](=O)[O-])cn3)o2)cs1.
What is the InChIKey of N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-nitropyridin-2-amine?
The InChIKey is RQVFTJBRPHKRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-9-17-12(8-22-9)13-4-3-11(21-13)7-16-14-5-2-10(6-15-14)18(19)20/h2-6,8H,7H2,1H3,(H,15,16).
What are the key properties of N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-nitropyridin-2-amine?
N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-nitropyridin-2-amine has a molecular weight of 316.34 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 16960804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).