3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

C15H25F2N5O3S2 — CID 140884763

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(C2NNC(C(F)F)S2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21
InChIInChI=1S/C15H25F2N5O3S2/c1-15(5-6-15)20-27(24,25)8-3-4-9-10(7-8)22(14(23)21(9)2)13-19-18-12(26-13)11(16)17/h8-13,18-20H,3-7H2,1-2H3
InChIKeyUAUZBEXIEAUZSP-UHFFFAOYSA-N
MW425.53 g/mol
LogP0.83
Rot. Bonds5

About 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884763) has the molecular formula C15H25F2N5O3S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884763
Molecular FormulaC15H25F2N5O3S2
Molecular Weight425.53 g/mol
Exact Mass425.14
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(C2NNC(C(F)F)S2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21
InChIInChI=1S/C15H25F2N5O3S2/c1-15(5-6-15)20-27(24,25)8-3-4-9-10(7-8)22(14(23)21(9)2)13-19-18-12(26-13)11(16)17/h8-13,18-20H,3-7H2,1-2H3
InChIKeyUAUZBEXIEAUZSP-UHFFFAOYSA-N
XLogP0.83
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884763) is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CN1C(=O)N(C2NNC(C(F)F)S2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is UAUZBEXIEAUZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2N5O3S2/c1-15(5-6-15)20-27(24,25)8-3-4-9-10(7-8)22(14(23)21(9)2)13-19-18-12(26-13)11(16)17/h8-13,18-20H,3-7H2,1-2H3.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 425.53 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).