N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide

C18H9ClF2N4OS2 — CID 10478086

IUPACN-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
SMILESO=C(Nc1nnc(Sc2ccnc3cc(Cl)ccc23)s1)c1c(F)cccc1F
InChIInChI=1S/C18H9ClF2N4OS2/c19-9-4-5-10-13(8-9)22-7-6-14(10)27-18-25-24-17(28-18)23-16(26)15-11(20)2-1-3-12(15)21/h1-8H,(H,23,24,26)
InChIKeyUQFCJHXLEVIRHP-UHFFFAOYSA-N
MW434.88 g/mol
LogP5.42
Rot. Bonds4

About N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide

N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide (PubChem CID 10478086) has the molecular formula C18H9ClF2N4OS2 and a molecular weight of 434.88 g/mol. Its IUPAC name is N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
PubChem CID10478086
Molecular FormulaC18H9ClF2N4OS2
Molecular Weight434.88 g/mol
Exact Mass433.99
IUPAC NameN-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
SMILESO=C(Nc1nnc(Sc2ccnc3cc(Cl)ccc23)s1)c1c(F)cccc1F
InChIInChI=1S/C18H9ClF2N4OS2/c19-9-4-5-10-13(8-9)22-7-6-14(10)27-18-25-24-17(28-18)23-16(26)15-11(20)2-1-3-12(15)21/h1-8H,(H,23,24,26)
InChIKeyUQFCJHXLEVIRHP-UHFFFAOYSA-N
XLogP5.42
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.88
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide with MolForge

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Related Compounds

ethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 10453266
N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]methanesulfonamide
CID 11740050
1-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-[(1-methylbenzimidazol-2-yl)methyl]urea
CID 70829343
4-(difluoromethyl)-N-[5-(7-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 142915621
N-[5-(6-fluoroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 10452880
(3S)-3,5-dimethyl-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,2-oxazole-4-carboxamide
CID 142915658
N'-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
CID 2727564
2-(7-chloroquinolin-4-yl)sulfanylphenol
CID 62026689
2-(1H-indol-3-yl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 10477074
2,6-difluoro-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833037
2-chloro-6-fluoro-3-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 162630302
N-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2,6-difluorobenzamide
CID 91183107

Frequently Asked Questions

What is the IUPAC name of N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide (CID 10478086) is N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide is O=C(Nc1nnc(Sc2ccnc3cc(Cl)ccc23)s1)c1c(F)cccc1F.
What is the InChIKey of N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide?
The InChIKey is UQFCJHXLEVIRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF2N4OS2/c19-9-4-5-10-13(8-9)22-7-6-14(10)27-18-25-24-17(28-18)23-16(26)15-11(20)2-1-3-12(15)21/h1-8H,(H,23,24,26).
What are the key properties of N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide?
N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide has a molecular weight of 434.88 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 10478086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).