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

C18H14ClFN4O2S2 — CID 46327912

IUPACN-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CSc1nnc(C(=O)Nc2cccc(Cl)c2)s1)NCc1ccc(F)cc1
InChIInChI=1S/C18H14ClFN4O2S2/c19-12-2-1-3-14(8-12)22-16(26)17-23-24-18(28-17)27-10-15(25)21-9-11-4-6-13(20)7-5-11/h1-8H,9-10H2,(H,21,25)(H,22,26)
InChIKeyCHURVAQRFOGQMU-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.99
Rot. Bonds7

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

N-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46327912) has the molecular formula C18H14ClFN4O2S2 and a molecular weight of 436.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46327912
Molecular FormulaC18H14ClFN4O2S2
Molecular Weight436.92 g/mol
Exact Mass436.02
IUPAC NameN-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CSc1nnc(C(=O)Nc2cccc(Cl)c2)s1)NCc1ccc(F)cc1
InChIInChI=1S/C18H14ClFN4O2S2/c19-12-2-1-3-14(8-12)22-16(26)17-23-24-18(28-17)27-10-15(25)21-9-11-4-6-13(20)7-5-11/h1-8H,9-10H2,(H,21,25)(H,22,26)
InChIKeyCHURVAQRFOGQMU-UHFFFAOYSA-N
XLogP3.99
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327774
N-(3-chlorophenyl)-5-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354720
5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46327993
5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327925
N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319519
N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319501
N-(4-chlorophenyl)-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327715
5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327874
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2370003
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 27067447
N-(3-chlorophenyl)-5-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330891
N-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327812

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide (CID 46327912) is N-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide is O=C(CSc1nnc(C(=O)Nc2cccc(Cl)c2)s1)NCc1ccc(F)cc1.
What is the InChIKey of N-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CHURVAQRFOGQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2S2/c19-12-2-1-3-14(8-12)22-16(26)17-23-24-18(28-17)27-10-15(25)21-9-11-4-6-13(20)7-5-11/h1-8H,9-10H2,(H,21,25)(H,22,26).
What are the key properties of N-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 436.92 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46327912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).