N-benzyl-5-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine

C22H17N3O2S — CID 54584978

IUPACN-benzyl-5-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cccc(-c2cnc(N(Cc3ccccc3)c3ccccc3)s2)c1
InChIInChI=1S/C22H17N3O2S/c26-25(27)20-13-7-10-18(14-20)21-15-23-22(28-21)24(19-11-5-2-6-12-19)16-17-8-3-1-4-9-17/h1-15H,16H2
InChIKeyXCAZWMAOMHDZFH-UHFFFAOYSA-N
MW387.46 g/mol
LogP6.06
Rot. Bonds6

About N-benzyl-5-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine

N-benzyl-5-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine (PubChem CID 54584978) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is N-benzyl-5-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-5-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine
PubChem CID54584978
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC NameN-benzyl-5-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cccc(-c2cnc(N(Cc3ccccc3)c3ccccc3)s2)c1
InChIInChI=1S/C22H17N3O2S/c26-25(27)20-13-7-10-18(14-20)21-15-23-22(28-21)24(19-11-5-2-6-12-19)16-17-8-3-1-4-9-17/h1-15H,16H2
InChIKeyXCAZWMAOMHDZFH-UHFFFAOYSA-N
XLogP6.06
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-5-(3-nitrophenyl)-N-phenyl-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

Related Compounds

N,5-Diphenyl-1,3-thiazol-2-amine
CID 619921
5-[(3-Nitrophenyl)methyl]-1,3-thiazol-2-amine
CID 691969
N-benzyl-N,5-diphenyl-1,3-thiazol-2-amine
CID 54581035
N-benzyl-5-(2-fluoro-3-pyridinyl)-N-phenyl-1,3-thiazol-2-amine
CID 54581036
N-benzyl-N-phenyl-5-thiophen-2-yl-1,3-thiazol-2-amine
CID 54584031
N-benzyl-5-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-amine
CID 54585934
5-[(4-Nitrophenyl)methyl]-1,3-thiazol-2-amine
CID 22667756
N-benzyl-5-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine
CID 54583022
N-benzyl-5-(2-methylphenyl)-N-phenyl-1,3-thiazol-2-amine
CID 54584976
N-benzyl-5-(4-methylphenyl)-N-phenyl-1,3-thiazol-2-amine
CID 54584977
Urea, 1-(4-(p-nitrophenyl)-2-thiazolyl)-2-thio-
CID 3034243
Propanenitrile, 3-[[4-[2-(5-nitro-2-thiazolyl)diazenyl]phenyl](2-phenylethyl)amino]-
CID 88222

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-benzyl-5-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine (CID 54584978) is N-benzyl-5-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-benzyl-5-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-benzyl-5-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine is O=[N+]([O-])c1cccc(-c2cnc(N(Cc3ccccc3)c3ccccc3)s2)c1.
What is the InChIKey of N-benzyl-5-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine?
The InChIKey is XCAZWMAOMHDZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S/c26-25(27)20-13-7-10-18(14-20)21-15-23-22(28-21)24(19-11-5-2-6-12-19)16-17-8-3-1-4-9-17/h1-15H,16H2.
What are the key properties of N-benzyl-5-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine?
N-benzyl-5-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine has a molecular weight of 387.46 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 54584978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).