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

C20H35N5O3S3 — CID 140884670

IUPAC1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCC1NC(C)C(CN2C(=O)N(C3CNCS3)C3CC(S(=O)(=O)NC4(C)CC4)CCC32)S1
InChIInChI=1S/C20H35N5O3S3/c1-12-17(30-13(2)22-12)10-24-15-5-4-14(31(27,28)23-20(3)6-7-20)8-16(15)25(19(24)26)18-9-21-11-29-18/h12-18,21-23H,4-11H2,1-3H3
InChIKeyXJGPNIIMFMHFQC-UHFFFAOYSA-N
MW489.73 g/mol
LogP1.55
Rot. Bonds6

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

1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884670) has the molecular formula C20H35N5O3S3 and a molecular weight of 489.73 g/mol. Its IUPAC name is 1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884670
Molecular FormulaC20H35N5O3S3
Molecular Weight489.73 g/mol
Exact Mass489.19
IUPAC Name1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCC1NC(C)C(CN2C(=O)N(C3CNCS3)C3CC(S(=O)(=O)NC4(C)CC4)CCC32)S1
InChIInChI=1S/C20H35N5O3S3/c1-12-17(30-13(2)22-12)10-24-15-5-4-14(31(27,28)23-20(3)6-7-20)8-16(15)25(19(24)26)18-9-21-11-29-18/h12-18,21-23H,4-11H2,1-3H3
InChIKeyXJGPNIIMFMHFQC-UHFFFAOYSA-N
XLogP1.55
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.73
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884670) is 1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CC1NC(C)C(CN2C(=O)N(C3CNCS3)C3CC(S(=O)(=O)NC4(C)CC4)CCC32)S1.
What is the InChIKey of 1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is XJGPNIIMFMHFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O3S3/c1-12-17(30-13(2)22-12)10-24-15-5-4-14(31(27,28)23-20(3)6-7-20)8-16(15)25(19(24)26)18-9-21-11-29-18/h12-18,21-23H,4-11H2,1-3H3.
What are the key properties of 1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 489.73 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).