5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C19H16ClFN4O2S2 — CID 46327874

IUPAC5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(SCC(=O)NCc3ccc(F)cc3Cl)s2)cc1
InChIInChI=1S/C19H16ClFN4O2S2/c1-11-2-6-14(7-3-11)23-17(27)18-24-25-19(29-18)28-10-16(26)22-9-12-4-5-13(21)8-15(12)20/h2-8H,9-10H2,1H3,(H,22,26)(H,23,27)
InChIKeyIBLHVLYDMZJIBB-UHFFFAOYSA-N
MW450.95 g/mol
LogP4.30
Rot. Bonds7

About 5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46327874) has the molecular formula C19H16ClFN4O2S2 and a molecular weight of 450.95 g/mol. Its IUPAC name is 5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46327874
Molecular FormulaC19H16ClFN4O2S2
Molecular Weight450.95 g/mol
Exact Mass450.04
IUPAC Name5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(SCC(=O)NCc3ccc(F)cc3Cl)s2)cc1
InChIInChI=1S/C19H16ClFN4O2S2/c1-11-2-6-14(7-3-11)23-17(27)18-24-25-19(29-18)28-10-16(26)22-9-12-4-5-13(21)8-15(12)20/h2-8H,9-10H2,1H3,(H,22,26)(H,23,27)
InChIKeyIBLHVLYDMZJIBB-UHFFFAOYSA-N
XLogP4.30
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide with MolForge

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Related Compounds

5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327875
5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327774
5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327859
N-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327912
N-[(2,4-dichlorophenyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3343317
5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327870
5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46327993
N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100025
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833310
N-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327812
N-(4-chlorophenyl)-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327715
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 5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46327874) is 5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(SCC(=O)NCc3ccc(F)cc3Cl)s2)cc1.
What is the InChIKey of 5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is IBLHVLYDMZJIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O2S2/c1-11-2-6-14(7-3-11)23-17(27)18-24-25-19(29-18)28-10-16(26)22-9-12-4-5-13(21)8-15(12)20/h2-8H,9-10H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 450.95 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46327874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).