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

C14H25N5O3S2 — CID 140884735

IUPAC1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(C2NCNS2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21
InChIInChI=1S/C14H25N5O3S2/c1-14(5-6-14)17-24(21,22)9-3-4-10-11(7-9)19(13(20)18(10)2)12-15-8-16-23-12/h9-12,15-17H,3-8H2,1-2H3
InChIKeyLMADIVXRQDQOSI-UHFFFAOYSA-N
MW375.52 g/mol
LogP0.20
Rot. Bonds4

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

1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884735) has the molecular formula C14H25N5O3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884735
Molecular FormulaC14H25N5O3S2
Molecular Weight375.52 g/mol
Exact Mass375.14
IUPAC Name1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCN1C(=O)N(C2NCNS2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21
InChIInChI=1S/C14H25N5O3S2/c1-14(5-6-14)17-24(21,22)9-3-4-10-11(7-9)19(13(20)18(10)2)12-15-8-16-23-12/h9-12,15-17H,3-8H2,1-2H3
InChIKeyLMADIVXRQDQOSI-UHFFFAOYSA-N
XLogP0.20
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884735) is 1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CN1C(=O)N(C2NCNS2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21.
What is the InChIKey of 1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is LMADIVXRQDQOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O3S2/c1-14(5-6-14)17-24(21,22)9-3-4-10-11(7-9)19(13(20)18(10)2)12-15-8-16-23-12/h9-12,15-17H,3-8H2,1-2H3.
What are the key properties of 1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 375.52 g/mol, XLogP of 0.20, 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)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).