N-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C18H14N6O3S2 — CID 3438366

IUPACN-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)s2)cc1
InChIInChI=1S/C18H14N6O3S2/c1-11-2-4-13(5-3-11)20-17-22-23-18(29-17)28-10-16(25)21-15-7-6-14(24(26)27)8-12(15)9-19/h2-8H,10H2,1H3,(H,20,22)(H,21,25)
InChIKeyWKXDQCBDRVDHET-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.10
Rot. Bonds7

About N-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3438366) has the molecular formula C18H14N6O3S2 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID3438366
Molecular FormulaC18H14N6O3S2
Molecular Weight426.48 g/mol
Exact Mass426.06
IUPAC NameN-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)s2)cc1
InChIInChI=1S/C18H14N6O3S2/c1-11-2-4-13(5-3-11)20-17-22-23-18(29-17)28-10-16(25)21-15-7-6-14(24(26)27)8-12(15)9-19/h2-8H,10H2,1H3,(H,20,22)(H,21,25)
InChIKeyWKXDQCBDRVDHET-UHFFFAOYSA-N
XLogP4.10
TPSA133.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide 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-(2-cyano-4-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23905828
N-(5-chloro-2-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23883758
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3589864
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2121761
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2927694
N-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7892949
N-(5-chloro-2-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754210
3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832808
N-(3,5-difluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 134042063
N-(3,4-dichlorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23821210
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55467963
N-(4-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8874034

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 3438366) is N-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)s2)cc1.
What is the InChIKey of N-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is WKXDQCBDRVDHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3S2/c1-11-2-4-13(5-3-11)20-17-22-23-18(29-17)28-10-16(25)21-15-7-6-14(24(26)27)8-12(15)9-19/h2-8H,10H2,1H3,(H,20,22)(H,21,25).
What are the key properties of N-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 426.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3438366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).