3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

C19H16F2N4O3S — CID 46810614

IUPAC3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(CSc3nc4ccccc4n3C)n2)ccc1OC(F)F
InChIInChI=1S/C19H16F2N4O3S/c1-25-13-6-4-3-5-12(13)22-19(25)29-10-16-23-17(24-28-16)11-7-8-14(27-18(20)21)15(9-11)26-2/h3-9,18H,10H2,1-2H3
InChIKeyHNFDULWKYWVUDU-UHFFFAOYSA-N
MW418.43 g/mol
LogP4.53
Rot. Bonds7

About 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 46810614) has the molecular formula C19H16F2N4O3S and a molecular weight of 418.43 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID46810614
Molecular FormulaC19H16F2N4O3S
Molecular Weight418.43 g/mol
Exact Mass418.09
IUPAC Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(CSc3nc4ccccc4n3C)n2)ccc1OC(F)F
InChIInChI=1S/C19H16F2N4O3S/c1-25-13-6-4-3-5-12(13)22-19(25)29-10-16-23-17(24-28-16)11-7-8-14(27-18(20)21)15(9-11)26-2/h3-9,18H,10H2,1-2H3
InChIKeyHNFDULWKYWVUDU-UHFFFAOYSA-N
XLogP4.53
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 52728099
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 46544196
3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 40673791
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 60517006
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46810781
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46518658
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55866517
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
CID 42585691
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18192132
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine
CID 46458812
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
CID 60537327

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 46810614) is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is COc1cc(-c2noc(CSc3nc4ccccc4n3C)n2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is HNFDULWKYWVUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O3S/c1-25-13-6-4-3-5-12(13)22-19(25)29-10-16-23-17(24-28-16)11-7-8-14(27-18(20)21)15(9-11)26-2/h3-9,18H,10H2,1-2H3.
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 418.43 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46810614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).