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

C20H36N6O4S3 — CID 140884685

IUPAC1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-3-(3-methoxy-1,2,4-thiadiazolidin-5-yl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCOC1NSC(N2C(=O)N(CC3SC(C)NC3C)C3CCC(S(=O)(=O)NC4(C)CC4)CC32)N1
InChIInChI=1S/C20H36N6O4S3/c1-11-16(31-12(2)21-11)10-25-14-6-5-13(33(28,29)24-20(3)7-8-20)9-15(14)26(19(25)27)18-22-17(30-4)23-32-18/h11-18,21-24H,5-10H2,1-4H3
InChIKeyIBUWQALIPFWSKF-UHFFFAOYSA-N
MW520.75 g/mol
LogP0.98
Rot. Bonds7

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

1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-3-(3-methoxy-1,2,4-thiadiazolidin-5-yl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884685) has the molecular formula C20H36N6O4S3 and a molecular weight of 520.75 g/mol. Its IUPAC name is 1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-3-(3-methoxy-1,2,4-thiadiazolidin-5-yl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-3-(3-methoxy-1,2,4-thiadiazolidin-5-yl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884685
Molecular FormulaC20H36N6O4S3
Molecular Weight520.75 g/mol
Exact Mass520.20
IUPAC Name1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-3-(3-methoxy-1,2,4-thiadiazolidin-5-yl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCOC1NSC(N2C(=O)N(CC3SC(C)NC3C)C3CCC(S(=O)(=O)NC4(C)CC4)CC32)N1
InChIInChI=1S/C20H36N6O4S3/c1-11-16(31-12(2)21-11)10-25-14-6-5-13(33(28,29)24-20(3)7-8-20)9-15(14)26(19(25)27)18-22-17(30-4)23-32-18/h11-18,21-24H,5-10H2,1-4H3
InChIKeyIBUWQALIPFWSKF-UHFFFAOYSA-N
XLogP0.98
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.75
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-3-(3-methoxy-1,2,4-thiadiazolidin-5-yl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-3-(3-methoxy-1,2,4-thiadiazolidin-5-yl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884685) is 1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-3-(3-methoxy-1,2,4-thiadiazolidin-5-yl)-N-(1-methylcyclopropyl)-2-oxo-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]-3-(3-methoxy-1,2,4-thiadiazolidin-5-yl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-3-(3-methoxy-1,2,4-thiadiazolidin-5-yl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is COC1NSC(N2C(=O)N(CC3SC(C)NC3C)C3CCC(S(=O)(=O)NC4(C)CC4)CC32)N1.
What is the InChIKey of 1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-3-(3-methoxy-1,2,4-thiadiazolidin-5-yl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is IBUWQALIPFWSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O4S3/c1-11-16(31-12(2)21-11)10-25-14-6-5-13(33(28,29)24-20(3)7-8-20)9-15(14)26(19(25)27)18-22-17(30-4)23-32-18/h11-18,21-24H,5-10H2,1-4H3.
What are the key properties of 1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-3-(3-methoxy-1,2,4-thiadiazolidin-5-yl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-3-(3-methoxy-1,2,4-thiadiazolidin-5-yl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 520.75 g/mol, XLogP of 0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-3-(3-methoxy-1,2,4-thiadiazolidin-5-yl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).