3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indazole-5-sulfonamide

C20H20F2N6O2S3 — CID 168679136

About 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indazole-5-sulfonamide

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indazole-5-sulfonamide (PubChem CID 168679136) has the molecular formula C20H20F2N6O2S3 and a molecular weight of 510.62 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indazole-5-sulfonamide.

Molecular Properties

• Compound Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indazole-5-sulfonamide
• PubChem CID: 168679136
• Molecular Formula: C20H20F2N6O2S3
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.08
• IUPAC Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indazole-5-sulfonamide
• SMILES: Cc1nc(C)c(Cn2nc(-c3nnc(C(F)F)s3)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1
• InChI: InChI=1S/C20H20F2N6O2S3/c1-10-15(31-11(2)23-10)9-28-14-5-4-12(33(29,30)27-20(3)6-7-20)8-13(14)16(26-28)18-24-25-19(32-18)17(21)22/h4-5,8,17,27H,6-7,9H2,1-3H3
• InChIKey: HLGOIGKGHQLKLT-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 102.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indazole-5-sulfonamide?

The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indazole-5-sulfonamide (CID 168679136) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indazole-5-sulfonamide.

What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indazole-5-sulfonamide?

The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indazole-5-sulfonamide is Cc1nc(C)c(Cn2nc(-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-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indazole-5-sulfonamide?

The InChIKey is HLGOIGKGHQLKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O2S3/c1-10-15(31-11(2)23-10)9-28-14-5-4-12(33(29,30)27-20(3)6-7-20)8-13(14)16(26-28)18-24-25-19(32-18)17(21)22/h4-5,8,17,27H,6-7,9H2,1-3H3.

What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indazole-5-sulfonamide?

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indazole-5-sulfonamide has a molecular weight of 510.62 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 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-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)indazole-5-sulfonamide is sourced from PubChem (CID 168679136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).