6-chloro-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]quinoline-4-carboxamide

C19H12ClFN4OS — CID 16676183

IUPAC6-chloro-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]quinoline-4-carboxamide
SMILESO=C(Nc1nnc(Cc2cccc(F)c2)s1)c1ccnc2ccc(Cl)cc12
InChIInChI=1S/C19H12ClFN4OS/c20-12-4-5-16-15(10-12)14(6-7-22-16)18(26)23-19-25-24-17(27-19)9-11-2-1-3-13(21)8-11/h1-8,10H,9H2,(H,23,25,26)
InChIKeySBBPTPYNWYLQSH-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.72
Rot. Bonds4

About 6-chloro-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]quinoline-4-carboxamide

6-chloro-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]quinoline-4-carboxamide (PubChem CID 16676183) has the molecular formula C19H12ClFN4OS and a molecular weight of 398.85 g/mol. Its IUPAC name is 6-chloro-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]quinoline-4-carboxamide
PubChem CID16676183
Molecular FormulaC19H12ClFN4OS
Molecular Weight398.85 g/mol
Exact Mass398.04
IUPAC Name6-chloro-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]quinoline-4-carboxamide
SMILESO=C(Nc1nnc(Cc2cccc(F)c2)s1)c1ccnc2ccc(Cl)cc12
InChIInChI=1S/C19H12ClFN4OS/c20-12-4-5-16-15(10-12)14(6-7-22-16)18(26)23-19-25-24-17(27-19)9-11-2-1-3-13(21)8-11/h1-8,10H,9H2,(H,23,25,26)
InChIKeySBBPTPYNWYLQSH-UHFFFAOYSA-N
XLogP4.72
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]quinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]quinoline-4-carboxamide (CID 16676183) is 6-chloro-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]quinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]quinoline-4-carboxamide is O=C(Nc1nnc(Cc2cccc(F)c2)s1)c1ccnc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]quinoline-4-carboxamide?
The InChIKey is SBBPTPYNWYLQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4OS/c20-12-4-5-16-15(10-12)14(6-7-22-16)18(26)23-19-25-24-17(27-19)9-11-2-1-3-13(21)8-11/h1-8,10H,9H2,(H,23,25,26).
What are the key properties of 6-chloro-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]quinoline-4-carboxamide?
6-chloro-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]quinoline-4-carboxamide has a molecular weight of 398.85 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 16676183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).