2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazole-5-sulfonamide

C25H30F2N6O4S3 — CID 178144579

IUPAC2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazole-5-sulfonamide
SMILESCC(C)S(=O)(=O)N1CC=C(c2cc(S(=O)(=O)NC3(C)CC3)cc3c2nc(C2CC2)n3-c2nnc(C(F)F)s2)CC1
InChIInChI=1S/C25H30F2N6O4S3/c1-14(2)40(36,37)32-10-6-15(7-11-32)18-12-17(39(34,35)31-25(3)8-9-25)13-19-20(18)28-22(16-4-5-16)33(19)24-30-29-23(38-24)21(26)27/h6,12-14,16,21,31H,4-5,7-11H2,1-3H3
InChIKeyJESNZHYGXCLSAE-UHFFFAOYSA-N
MW612.75 g/mol
LogP4.35
Rot. Bonds9

About 2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazole-5-sulfonamide

2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazole-5-sulfonamide (PubChem CID 178144579) has the molecular formula C25H30F2N6O4S3 and a molecular weight of 612.75 g/mol. Its IUPAC name is 2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazole-5-sulfonamide
PubChem CID178144579
Molecular FormulaC25H30F2N6O4S3
Molecular Weight612.75 g/mol
Exact Mass612.15
IUPAC Name2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazole-5-sulfonamide
SMILESCC(C)S(=O)(=O)N1CC=C(c2cc(S(=O)(=O)NC3(C)CC3)cc3c2nc(C2CC2)n3-c2nnc(C(F)F)s2)CC1
InChIInChI=1S/C25H30F2N6O4S3/c1-14(2)40(36,37)32-10-6-15(7-11-32)18-12-17(39(34,35)31-25(3)8-9-25)13-19-20(18)28-22(16-4-5-16)33(19)24-30-29-23(38-24)21(26)27/h6,12-14,16,21,31H,4-5,7-11H2,1-3H3
InChIKeyJESNZHYGXCLSAE-UHFFFAOYSA-N
XLogP4.35
TPSA127.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.75
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazole-5-sulfonamide?
The IUPAC name of 2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazole-5-sulfonamide (CID 178144579) is 2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazole-5-sulfonamide.
What is the SMILES notation for 2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazole-5-sulfonamide?
The canonical SMILES for 2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazole-5-sulfonamide is CC(C)S(=O)(=O)N1CC=C(c2cc(S(=O)(=O)NC3(C)CC3)cc3c2nc(C2CC2)n3-c2nnc(C(F)F)s2)CC1.
What is the InChIKey of 2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazole-5-sulfonamide?
The InChIKey is JESNZHYGXCLSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O4S3/c1-14(2)40(36,37)32-10-6-15(7-11-32)18-12-17(39(34,35)31-25(3)8-9-25)13-19-20(18)28-22(16-4-5-16)33(19)24-30-29-23(38-24)21(26)27/h6,12-14,16,21,31H,4-5,7-11H2,1-3H3.
What are the key properties of 2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazole-5-sulfonamide?
2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazole-5-sulfonamide has a molecular weight of 612.75 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazole-5-sulfonamide is sourced from PubChem (CID 178144579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).