3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one

C18H20F2N4O4S2 — CID 146929164

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one
SMILESCOCCn1c(=O)n(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)CC3(C)CC3)ccc21
InChIInChI=1S/C18H20F2N4O4S2/c1-18(5-6-18)10-30(26,27)11-3-4-12-13(9-11)24(17(25)23(12)7-8-28-2)16-22-21-15(29-16)14(19)20/h3-4,9,14H,5-8,10H2,1-2H3
InChIKeyAEQWPQMJKMVNBR-UHFFFAOYSA-N
MW458.51 g/mol
LogP2.80
Rot. Bonds8

About 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one (PubChem CID 146929164) has the molecular formula C18H20F2N4O4S2 and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one
PubChem CID146929164
Molecular FormulaC18H20F2N4O4S2
Molecular Weight458.51 g/mol
Exact Mass458.09
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one
SMILESCOCCn1c(=O)n(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)CC3(C)CC3)ccc21
InChIInChI=1S/C18H20F2N4O4S2/c1-18(5-6-18)10-30(26,27)11-3-4-12-13(9-11)24(17(25)23(12)7-8-28-2)16-22-21-15(29-16)14(19)20/h3-4,9,14H,5-8,10H2,1-2H3
InChIKeyAEQWPQMJKMVNBR-UHFFFAOYSA-N
XLogP2.80
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one (CID 146929164) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one is COCCn1c(=O)n(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)CC3(C)CC3)ccc21.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one?
The InChIKey is AEQWPQMJKMVNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O4S2/c1-18(5-6-18)10-30(26,27)11-3-4-12-13(9-11)24(17(25)23(12)7-8-28-2)16-22-21-15(29-16)14(19)20/h3-4,9,14H,5-8,10H2,1-2H3.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one?
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one has a molecular weight of 458.51 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one is sourced from PubChem (CID 146929164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).