7-[(3S,5S)-3,5-bis(methoxymethyl)piperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)benzimidazole-5-sulfonamide

C25H33F2N7O4S2 — CID 178144465

IUPAC7-[(3S,5S)-3,5-bis(methoxymethyl)piperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)benzimidazole-5-sulfonamide
SMILESCOC[C@@H]1CN(c2cc(S(=O)(=O)NC3(C)CC3)cc3c2nc(C2CC2)n3-c2nnc(C(F)F)s2)C[C@@H](COC)N1
InChIInChI=1S/C25H33F2N7O4S2/c1-25(6-7-25)32-40(35,36)17-8-18(33-10-15(12-37-2)28-16(11-33)13-38-3)20-19(9-17)34(22(29-20)14-4-5-14)24-31-30-23(39-24)21(26)27/h8-9,14-16,21,28,32H,4-7,10-13H2,1-3H3/t15-,16-/m0/s1
InChIKeyXIZOWGKXBGZXOX-HOTGVXAUSA-N
MW597.71 g/mol
LogP2.96
Rot. Bonds11

About 7-[(3S,5S)-3,5-bis(methoxymethyl)piperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)benzimidazole-5-sulfonamide

7-[(3S,5S)-3,5-bis(methoxymethyl)piperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)benzimidazole-5-sulfonamide (PubChem CID 178144465) has the molecular formula C25H33F2N7O4S2 and a molecular weight of 597.71 g/mol. Its IUPAC name is 7-[(3S,5S)-3,5-bis(methoxymethyl)piperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name7-[(3S,5S)-3,5-bis(methoxymethyl)piperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)benzimidazole-5-sulfonamide
PubChem CID178144465
Molecular FormulaC25H33F2N7O4S2
Molecular Weight597.71 g/mol
Exact Mass597.20
IUPAC Name7-[(3S,5S)-3,5-bis(methoxymethyl)piperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)benzimidazole-5-sulfonamide
SMILESCOC[C@@H]1CN(c2cc(S(=O)(=O)NC3(C)CC3)cc3c2nc(C2CC2)n3-c2nnc(C(F)F)s2)C[C@@H](COC)N1
InChIInChI=1S/C25H33F2N7O4S2/c1-25(6-7-25)32-40(35,36)17-8-18(33-10-15(12-37-2)28-16(11-33)13-38-3)20-19(9-17)34(22(29-20)14-4-5-14)24-31-30-23(39-24)21(26)27/h8-9,14-16,21,28,32H,4-7,10-13H2,1-3H3/t15-,16-/m0/s1
InChIKeyXIZOWGKXBGZXOX-HOTGVXAUSA-N
XLogP2.96
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.71
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S,5S)-3,5-bis(methoxymethyl)piperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)benzimidazole-5-sulfonamide?
The IUPAC name of 7-[(3S,5S)-3,5-bis(methoxymethyl)piperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)benzimidazole-5-sulfonamide (CID 178144465) is 7-[(3S,5S)-3,5-bis(methoxymethyl)piperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)benzimidazole-5-sulfonamide.
What is the SMILES notation for 7-[(3S,5S)-3,5-bis(methoxymethyl)piperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)benzimidazole-5-sulfonamide?
The canonical SMILES for 7-[(3S,5S)-3,5-bis(methoxymethyl)piperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)benzimidazole-5-sulfonamide is COC[C@@H]1CN(c2cc(S(=O)(=O)NC3(C)CC3)cc3c2nc(C2CC2)n3-c2nnc(C(F)F)s2)C[C@@H](COC)N1.
What is the InChIKey of 7-[(3S,5S)-3,5-bis(methoxymethyl)piperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)benzimidazole-5-sulfonamide?
The InChIKey is XIZOWGKXBGZXOX-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H33F2N7O4S2/c1-25(6-7-25)32-40(35,36)17-8-18(33-10-15(12-37-2)28-16(11-33)13-38-3)20-19(9-17)34(22(29-20)14-4-5-14)24-31-30-23(39-24)21(26)27/h8-9,14-16,21,28,32H,4-7,10-13H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 7-[(3S,5S)-3,5-bis(methoxymethyl)piperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)benzimidazole-5-sulfonamide?
7-[(3S,5S)-3,5-bis(methoxymethyl)piperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)benzimidazole-5-sulfonamide has a molecular weight of 597.71 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,5S)-3,5-bis(methoxymethyl)piperazin-1-yl]-2-cyclopropyl-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)benzimidazole-5-sulfonamide is sourced from PubChem (CID 178144465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).