3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[3-(dimethylamino)propyl]-5-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]benzimidazol-2-one

C20H24F3N5O3S2 — CID 159537159

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[3-(dimethylamino)propyl]-5-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]benzimidazol-2-one
SMILESCN(C)CCCn1c(=O)n(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)CC3(CF)CC3)ccc21
InChIInChI=1S/C20H24F3N5O3S2/c1-26(2)8-3-9-27-14-5-4-13(33(30,31)12-20(11-21)6-7-20)10-15(14)28(19(27)29)18-25-24-17(32-18)16(22)23/h4-5,10,16H,3,6-9,11-12H2,1-2H3
InChIKeyMDSVAPGLEHAWIM-UHFFFAOYSA-N
MW503.57 g/mol
LogP3.06
Rot. Bonds10

About 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[3-(dimethylamino)propyl]-5-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]benzimidazol-2-one

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[3-(dimethylamino)propyl]-5-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]benzimidazol-2-one (PubChem CID 159537159) has the molecular formula C20H24F3N5O3S2 and a molecular weight of 503.57 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[3-(dimethylamino)propyl]-5-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]benzimidazol-2-one.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[3-(dimethylamino)propyl]-5-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]benzimidazol-2-one
PubChem CID159537159
Molecular FormulaC20H24F3N5O3S2
Molecular Weight503.57 g/mol
Exact Mass503.13
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[3-(dimethylamino)propyl]-5-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]benzimidazol-2-one
SMILESCN(C)CCCn1c(=O)n(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)CC3(CF)CC3)ccc21
InChIInChI=1S/C20H24F3N5O3S2/c1-26(2)8-3-9-27-14-5-4-13(33(30,31)12-20(11-21)6-7-20)10-15(14)28(19(27)29)18-25-24-17(32-18)16(22)23/h4-5,10,16H,3,6-9,11-12H2,1-2H3
InChIKeyMDSVAPGLEHAWIM-UHFFFAOYSA-N
XLogP3.06
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 53.06
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-[3-(dimethylamino)propyl]-5-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]benzimidazol-2-one?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[3-(dimethylamino)propyl]-5-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]benzimidazol-2-one (CID 159537159) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[3-(dimethylamino)propyl]-5-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]benzimidazol-2-one.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[3-(dimethylamino)propyl]-5-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]benzimidazol-2-one?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[3-(dimethylamino)propyl]-5-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]benzimidazol-2-one is CN(C)CCCn1c(=O)n(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)CC3(CF)CC3)ccc21.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[3-(dimethylamino)propyl]-5-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]benzimidazol-2-one?
The InChIKey is MDSVAPGLEHAWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O3S2/c1-26(2)8-3-9-27-14-5-4-13(33(30,31)12-20(11-21)6-7-20)10-15(14)28(19(27)29)18-25-24-17(32-18)16(22)23/h4-5,10,16H,3,6-9,11-12H2,1-2H3.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[3-(dimethylamino)propyl]-5-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]benzimidazol-2-one?
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[3-(dimethylamino)propyl]-5-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]benzimidazol-2-one has a molecular weight of 503.57 g/mol, XLogP of 3.06, 10 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-[3-(dimethylamino)propyl]-5-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]benzimidazol-2-one is sourced from PubChem (CID 159537159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).