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

C16H26F3N5O3S2 — CID 140884674

IUPAC1-methyl-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCC1NNC(N2C(=O)N(C)C3C2CC(S(=O)(=O)NC2(C)CC2)CC3C(F)(F)F)S1
InChIInChI=1S/C16H26F3N5O3S2/c1-8-20-21-13(28-8)24-11-7-9(29(26,27)22-15(2)4-5-15)6-10(16(17,18)19)12(11)23(3)14(24)25/h8-13,20-22H,4-7H2,1-3H3
InChIKeyVFRKWXVNGLJIGU-UHFFFAOYSA-N
MW457.54 g/mol
LogP1.37
Rot. Bonds4

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

1-methyl-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884674) has the molecular formula C16H26F3N5O3S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 1-methyl-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884674
Molecular FormulaC16H26F3N5O3S2
Molecular Weight457.54 g/mol
Exact Mass457.14
IUPAC Name1-methyl-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCC1NNC(N2C(=O)N(C)C3C2CC(S(=O)(=O)NC2(C)CC2)CC3C(F)(F)F)S1
InChIInChI=1S/C16H26F3N5O3S2/c1-8-20-21-13(28-8)24-11-7-9(29(26,27)22-15(2)4-5-15)6-10(16(17,18)19)12(11)23(3)14(24)25/h8-13,20-22H,4-7H2,1-3H3
InChIKeyVFRKWXVNGLJIGU-UHFFFAOYSA-N
XLogP1.37
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 1-methyl-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884674) is 1-methyl-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-methyl-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-methyl-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CC1NNC(N2C(=O)N(C)C3C2CC(S(=O)(=O)NC2(C)CC2)CC3C(F)(F)F)S1.
What is the InChIKey of 1-methyl-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is VFRKWXVNGLJIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5O3S2/c1-8-20-21-13(28-8)24-11-7-9(29(26,27)22-15(2)4-5-15)6-10(16(17,18)19)12(11)23(3)14(24)25/h8-13,20-22H,4-7H2,1-3H3.
What are the key properties of 1-methyl-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
1-methyl-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 457.54 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).