5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C19H16ClFN4O2S — CID 46354367

IUPAC5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)CCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1Cl
InChIInChI=1S/C19H16ClFN4O2S/c1-11-2-5-14(10-15(11)20)22-16(26)8-9-17-24-25-19(28-17)18(27)23-13-6-3-12(21)4-7-13/h2-7,10H,8-9H2,1H3,(H,22,26)(H,23,27)
InChIKeyKCUATHJMXCXWPX-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.46
Rot. Bonds6

About 5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46354367) has the molecular formula C19H16ClFN4O2S and a molecular weight of 418.88 g/mol. Its IUPAC name is 5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46354367
Molecular FormulaC19H16ClFN4O2S
Molecular Weight418.88 g/mol
Exact Mass418.07
IUPAC Name5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)CCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1Cl
InChIInChI=1S/C19H16ClFN4O2S/c1-11-2-5-14(10-15(11)20)22-16(26)8-9-17-24-25-19(28-17)18(27)23-13-6-3-12(21)4-7-13/h2-7,10H,8-9H2,1H3,(H,22,26)(H,23,27)
InChIKeyKCUATHJMXCXWPX-UHFFFAOYSA-N
XLogP4.46
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(4-ethylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 22579287
5-[3-(4-acetylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50801422
ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate
CID 46354368
5-[3-(2,4-difluoroanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354363
5-[3-(4-chloroanilino)-3-oxopropyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354763
N-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354641
5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354393
5-[3-[2-(azepan-1-yl)ethylamino]-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354640
N-(3-chlorophenyl)-5-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354720
5-[3-(cycloheptylamino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354612
5-(aminomethyl)-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46318372
N-(4-fluorophenyl)-5-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354630

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46354367) is 5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)CCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1Cl.
What is the InChIKey of 5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KCUATHJMXCXWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O2S/c1-11-2-5-14(10-15(11)20)22-16(26)8-9-17-24-25-19(28-17)18(27)23-13-6-3-12(21)4-7-13/h2-7,10H,8-9H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 418.88 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46354367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).