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

C20H37N7O3S2 — CID 140884671

IUPAC1-[(2,5-dimethylpyrazolidin-3-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCC1CC(CN2C(=O)N(C3NNC(C)S3)C3CC(S(=O)(=O)NC4(C)CC4)CCC32)N(C)N1
InChIInChI=1S/C20H37N7O3S2/c1-12-9-14(25(4)23-12)11-26-16-6-5-15(32(29,30)24-20(3)7-8-20)10-17(16)27(19(26)28)18-22-21-13(2)31-18/h12-18,21-24H,5-11H2,1-4H3
InChIKeyHBYZVIQTKWNRSX-UHFFFAOYSA-N
MW487.70 g/mol
LogP0.55
Rot. Bonds6

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

1-[(2,5-dimethylpyrazolidin-3-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884671) has the molecular formula C20H37N7O3S2 and a molecular weight of 487.70 g/mol. Its IUPAC name is 1-[(2,5-dimethylpyrazolidin-3-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-[(2,5-dimethylpyrazolidin-3-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884671
Molecular FormulaC20H37N7O3S2
Molecular Weight487.70 g/mol
Exact Mass487.24
IUPAC Name1-[(2,5-dimethylpyrazolidin-3-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCC1CC(CN2C(=O)N(C3NNC(C)S3)C3CC(S(=O)(=O)NC4(C)CC4)CCC32)N(C)N1
InChIInChI=1S/C20H37N7O3S2/c1-12-9-14(25(4)23-12)11-26-16-6-5-15(32(29,30)24-20(3)7-8-20)10-17(16)27(19(26)28)18-22-21-13(2)31-18/h12-18,21-24H,5-11H2,1-4H3
InChIKeyHBYZVIQTKWNRSX-UHFFFAOYSA-N
XLogP0.55
TPSA109.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.70
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylpyrazolidin-3-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 1-[(2,5-dimethylpyrazolidin-3-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884671) is 1-[(2,5-dimethylpyrazolidin-3-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-[(2,5-dimethylpyrazolidin-3-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-[(2,5-dimethylpyrazolidin-3-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CC1CC(CN2C(=O)N(C3NNC(C)S3)C3CC(S(=O)(=O)NC4(C)CC4)CCC32)N(C)N1.
What is the InChIKey of 1-[(2,5-dimethylpyrazolidin-3-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is HBYZVIQTKWNRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O3S2/c1-12-9-14(25(4)23-12)11-26-16-6-5-15(32(29,30)24-20(3)7-8-20)10-17(16)27(19(26)28)18-22-21-13(2)31-18/h12-18,21-24H,5-11H2,1-4H3.
What are the key properties of 1-[(2,5-dimethylpyrazolidin-3-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
1-[(2,5-dimethylpyrazolidin-3-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 487.70 g/mol, XLogP of 0.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylpyrazolidin-3-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).