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

C20H34F2N6O3S3 — CID 140884707

About 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)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-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884707) has the molecular formula C20H34F2N6O3S3 and a molecular weight of 540.73 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

• Compound Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
• PubChem CID: 140884707
• Molecular Formula: C20H34F2N6O3S3
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.18
• IUPAC Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
• SMILES: CC1NC(C)C(CN2C(=O)N(C3NNC(C(F)F)S3)C3CC(S(=O)(=O)NC4(C)CC4)CCC32)S1
• InChI: InChI=1S/C20H34F2N6O3S3/c1-10-15(32-11(2)23-10)9-27-13-5-4-12(34(30,31)26-20(3)6-7-20)8-14(13)28(19(27)29)18-25-24-17(33-18)16(21)22/h10-18,23-26H,4-9H2,1-3H3
• InChIKey: XLAHDSSZURDQRK-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 105.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)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-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884707) is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)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-[(2,4-dimethyl-1,3-thiazolidin-5-yl)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-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CC1NC(C)C(CN2C(=O)N(C3NNC(C(F)F)S3)C3CC(S(=O)(=O)NC4(C)CC4)CCC32)S1.

What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?

The InChIKey is XLAHDSSZURDQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F2N6O3S3/c1-10-15(32-11(2)23-10)9-27-13-5-4-12(34(30,31)26-20(3)6-7-20)8-14(13)28(19(27)29)18-25-24-17(33-18)16(21)22/h10-18,23-26H,4-9H2,1-3H3.

What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)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-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 540.73 g/mol, XLogP of 1.64, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).