2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

C15H10ClFN4OS2 — CID 2536643

IUPAC2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1cccnc1Cl
InChIInChI=1S/C15H10ClFN4OS2/c16-12-11(2-1-7-18-12)13(22)19-14-20-21-15(24-14)23-8-9-3-5-10(17)6-4-9/h1-7H,8H2,(H,19,20,22)
InChIKeyLZKCQIRPFRJNNY-UHFFFAOYSA-N
MW380.86 g/mol
LogP4.27
Rot. Bonds5

About 2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (PubChem CID 2536643) has the molecular formula C15H10ClFN4OS2 and a molecular weight of 380.86 g/mol. Its IUPAC name is 2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
PubChem CID2536643
Molecular FormulaC15H10ClFN4OS2
Molecular Weight380.86 g/mol
Exact Mass380.00
IUPAC Name2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1cccnc1Cl
InChIInChI=1S/C15H10ClFN4OS2/c16-12-11(2-1-7-18-12)13(22)19-14-20-21-15(24-14)23-8-9-3-5-10(17)6-4-9/h1-7H,8H2,(H,19,20,22)
InChIKeyLZKCQIRPFRJNNY-UHFFFAOYSA-N
XLogP4.27
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 16549522
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 3321824
methyl 4-[[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812455
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide
CID 8800529
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 17421080
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 2079801
3,5-dichloro-4-ethoxy-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3323141
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 3319397
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide
CID 2546469
2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3310673
3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 2542260
2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
CID 14517181

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (CID 2536643) is 2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The InChIKey is LZKCQIRPFRJNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN4OS2/c16-12-11(2-1-7-18-12)13(22)19-14-20-21-15(24-14)23-8-9-3-5-10(17)6-4-9/h1-7H,8H2,(H,19,20,22).
What are the key properties of 2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 380.86 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 2536643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).