5-chloro-N-[4-(dimethylamino)-2-methylphenyl]-1,3,4-thiadiazole-2-carboxamide

C12H13ClN4OS — CID 80625694

IUPAC5-chloro-N-[4-(dimethylamino)-2-methylphenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(N(C)C)ccc1NC(=O)c1nnc(Cl)s1
InChIInChI=1S/C12H13ClN4OS/c1-7-6-8(17(2)3)4-5-9(7)14-10(18)11-15-16-12(13)19-11/h4-6H,1-3H3,(H,14,18)
InChIKeyOYSQSURNDIUWTN-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.82
Rot. Bonds3

About 5-chloro-N-[4-(dimethylamino)-2-methylphenyl]-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-[4-(dimethylamino)-2-methylphenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80625694) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 5-chloro-N-[4-(dimethylamino)-2-methylphenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-(dimethylamino)-2-methylphenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80625694
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name5-chloro-N-[4-(dimethylamino)-2-methylphenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(N(C)C)ccc1NC(=O)c1nnc(Cl)s1
InChIInChI=1S/C12H13ClN4OS/c1-7-6-8(17(2)3)4-5-9(7)14-10(18)11-15-16-12(13)19-11/h4-6H,1-3H3,(H,14,18)
InChIKeyOYSQSURNDIUWTN-UHFFFAOYSA-N
XLogP2.82
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-chloro-N-[4-(dimethylamino)-2-methylphenyl]-1,3,4-thiadiazole-2-carboxamide 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-(4-bromo-2-methylphenyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80625575
5-chloro-N-(4-iodo-2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625362
5-chloro-N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 80618132
5-chloro-N-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625838
N-(2-bromo-5-methylphenyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 82757101
5-chloro-N-(2,4-dibromophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80626097
5-chloro-N-(2,5-dimethyl-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 103145314
5-chloro-N-(2,4-dimethyl-5-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 104757678
5-chloro-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625143
N-(2-bromo-4-fluorophenyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80625157
5-chloro-N-(2-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide
CID 80617853
3-bromo-N-[4-(dimethylamino)-2-methylphenyl]pyridine-2-carboxamide
CID 107518241

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(dimethylamino)-2-methylphenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[4-(dimethylamino)-2-methylphenyl]-1,3,4-thiadiazole-2-carboxamide (CID 80625694) is 5-chloro-N-[4-(dimethylamino)-2-methylphenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-(dimethylamino)-2-methylphenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[4-(dimethylamino)-2-methylphenyl]-1,3,4-thiadiazole-2-carboxamide is Cc1cc(N(C)C)ccc1NC(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-[4-(dimethylamino)-2-methylphenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is OYSQSURNDIUWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-7-6-8(17(2)3)4-5-9(7)14-10(18)11-15-16-12(13)19-11/h4-6H,1-3H3,(H,14,18).
What are the key properties of 5-chloro-N-[4-(dimethylamino)-2-methylphenyl]-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-[4-(dimethylamino)-2-methylphenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 296.78 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(dimethylamino)-2-methylphenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80625694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).