6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine

C18H13N5O2S — CID 133379936

IUPAC6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCc3nnc(-c4ccccc4)s3)ccc2c1
InChIInChI=1S/C18H13N5O2S/c24-23(25)14-7-8-15-13(10-14)6-9-16(20-15)19-11-17-21-22-18(26-17)12-4-2-1-3-5-12/h1-10H,11H2,(H,19,20)
InChIKeyZXFBVYSDDJBQMX-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.27
Rot. Bonds5

About 6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine

6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine (PubChem CID 133379936) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is 6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine.

Molecular Properties

Compound Name6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine
PubChem CID133379936
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC Name6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCc3nnc(-c4ccccc4)s3)ccc2c1
InChIInChI=1S/C18H13N5O2S/c24-23(25)14-7-8-15-13(10-14)6-9-16(20-15)19-11-17-21-22-18(26-17)12-4-2-1-3-5-12/h1-10H,11H2,(H,19,20)
InChIKeyZXFBVYSDDJBQMX-UHFFFAOYSA-N
XLogP4.27
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.27
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 6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-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

2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 133379838
5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide
CID 133379886
N-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine
CID 78983744
N'-(6-nitroquinolin-2-yl)ethane-1,2-diamine
CID 43450811
3-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine
CID 133380091
6-nitro-N-(1,3-thiazol-5-ylmethyl)quinolin-2-amine
CID 104577433
N-benzyl-3-[(6-nitroquinolin-2-yl)amino]propanamide
CID 133279470
6-nitro-N-prop-2-ynylquinolin-2-amine
CID 55040690
6-nitro-N-propylquinolin-2-amine
CID 43450859
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine
CID 103703230
N-(3-methylbutyl)-6-nitroquinolin-2-amine
CID 43450897
1-[[(6-nitroquinolin-2-yl)amino]methyl]cyclobutan-1-ol
CID 115669126

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine?
The IUPAC name of 6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine (CID 133379936) is 6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine.
What is the SMILES notation for 6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine?
The canonical SMILES for 6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine is O=[N+]([O-])c1ccc2nc(NCc3nnc(-c4ccccc4)s3)ccc2c1.
What is the InChIKey of 6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine?
The InChIKey is ZXFBVYSDDJBQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S/c24-23(25)14-7-8-15-13(10-14)6-9-16(20-15)19-11-17-21-22-18(26-17)12-4-2-1-3-5-12/h1-10H,11H2,(H,19,20).
What are the key properties of 6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine?
6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine has a molecular weight of 363.40 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine is sourced from PubChem (CID 133379936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).