5-benzyl-4-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine

C24H21N3O3S — CID 72706880

IUPAC5-benzyl-4-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2nc(NCc3ccc([N+](=O)[O-])cc3)sc2Cc2ccccc2)cc1
InChIInChI=1S/C24H21N3O3S/c1-30-21-13-9-19(10-14-21)23-22(15-17-5-3-2-4-6-17)31-24(26-23)25-16-18-7-11-20(12-8-18)27(28)29/h2-14H,15-16H2,1H3,(H,25,26)
InChIKeyWHPJUIALPNFAMK-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.93
Rot. Bonds8

About 5-benzyl-4-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine

5-benzyl-4-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 72706880) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 5-benzyl-4-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-benzyl-4-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine
PubChem CID72706880
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name5-benzyl-4-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2nc(NCc3ccc([N+](=O)[O-])cc3)sc2Cc2ccccc2)cc1
InChIInChI=1S/C24H21N3O3S/c1-30-21-13-9-19(10-14-21)23-22(15-17-5-3-2-4-6-17)31-24(26-23)25-16-18-7-11-20(12-8-18)27(28)29/h2-14H,15-16H2,1H3,(H,25,26)
InChIKeyWHPJUIALPNFAMK-UHFFFAOYSA-N
XLogP5.93
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.93
H-Bond Donors ≤ 51
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'}

Analyze 5-benzyl-4-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]-1,3-thiazol-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 5-benzyl-4-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-benzyl-4-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine (CID 72706880) is 5-benzyl-4-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-benzyl-4-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-benzyl-4-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine is COc1ccc(-c2nc(NCc3ccc([N+](=O)[O-])cc3)sc2Cc2ccccc2)cc1.
What is the InChIKey of 5-benzyl-4-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine?
The InChIKey is WHPJUIALPNFAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-30-21-13-9-19(10-14-21)23-22(15-17-5-3-2-4-6-17)31-24(26-23)25-16-18-7-11-20(12-8-18)27(28)29/h2-14H,15-16H2,1H3,(H,25,26).
What are the key properties of 5-benzyl-4-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine?
5-benzyl-4-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 431.52 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 72706880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).