5-[(7-fluoro-1-phenylbenzimidazol-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine

C23H18FN5OS2 — CID 166322471

IUPAC5-[(7-fluoro-1-phenylbenzimidazol-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccccc1Nc1nnc(SCc2nc3cccc(F)c3n2-c2ccccc2)s1
InChIInChI=1S/C23H18FN5OS2/c1-30-19-13-6-5-11-17(19)26-22-27-28-23(32-22)31-14-20-25-18-12-7-10-16(24)21(18)29(20)15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,26,27)
InChIKeySGVDKTXGZYRGPP-UHFFFAOYSA-N
MW463.56 g/mol
LogP6.06
Rot. Bonds7

About 5-[(7-fluoro-1-phenylbenzimidazol-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine

5-[(7-fluoro-1-phenylbenzimidazol-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 166322471) has the molecular formula C23H18FN5OS2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 5-[(7-fluoro-1-phenylbenzimidazol-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(7-fluoro-1-phenylbenzimidazol-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID166322471
Molecular FormulaC23H18FN5OS2
Molecular Weight463.56 g/mol
Exact Mass463.09
IUPAC Name5-[(7-fluoro-1-phenylbenzimidazol-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccccc1Nc1nnc(SCc2nc3cccc(F)c3n2-c2ccccc2)s1
InChIInChI=1S/C23H18FN5OS2/c1-30-19-13-6-5-11-17(19)26-22-27-28-23(32-22)31-14-20-25-18-12-7-10-16(24)21(18)29(20)15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,26,27)
InChIKeySGVDKTXGZYRGPP-UHFFFAOYSA-N
XLogP6.06
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(7-fluoro-1-phenylbenzimidazol-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

N-(2-methoxyphenyl)-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 18099622
5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 38869354
1-(2,5-difluorophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9220755
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 9220751
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 2611727
methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2083644
N-(2,4-difluorophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2611705
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7376775
methyl 5-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 2611574
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4879699
N-(2-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 41449664
tert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7857462

Frequently Asked Questions

What is the IUPAC name of 5-[(7-fluoro-1-phenylbenzimidazol-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(7-fluoro-1-phenylbenzimidazol-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 166322471) is 5-[(7-fluoro-1-phenylbenzimidazol-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(7-fluoro-1-phenylbenzimidazol-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(7-fluoro-1-phenylbenzimidazol-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine is COc1ccccc1Nc1nnc(SCc2nc3cccc(F)c3n2-c2ccccc2)s1.
What is the InChIKey of 5-[(7-fluoro-1-phenylbenzimidazol-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is SGVDKTXGZYRGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5OS2/c1-30-19-13-6-5-11-17(19)26-22-27-28-23(32-22)31-14-20-25-18-12-7-10-16(24)21(18)29(20)15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,26,27).
What are the key properties of 5-[(7-fluoro-1-phenylbenzimidazol-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
5-[(7-fluoro-1-phenylbenzimidazol-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 463.56 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-fluoro-1-phenylbenzimidazol-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 166322471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).