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

C16H26N6O3S2 — CID 140884663

IUPAC1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCC1NSC(N2C(=O)N(CC#N)C3CCC(S(=O)(=O)NC4(C)CC4)CC32)N1
InChIInChI=1S/C16H26N6O3S2/c1-10-18-14(26-19-10)22-13-9-11(27(24,25)20-16(2)5-6-16)3-4-12(13)21(8-7-17)15(22)23/h10-14,18-20H,3-6,8-9H2,1-2H3
InChIKeyIXFGYXWVTJDSCI-UHFFFAOYSA-N
MW414.56 g/mol
LogP0.48
Rot. Bonds5

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

1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884663) has the molecular formula C16H26N6O3S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884663
Molecular FormulaC16H26N6O3S2
Molecular Weight414.56 g/mol
Exact Mass414.15
IUPAC Name1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCC1NSC(N2C(=O)N(CC#N)C3CCC(S(=O)(=O)NC4(C)CC4)CC32)N1
InChIInChI=1S/C16H26N6O3S2/c1-10-18-14(26-19-10)22-13-9-11(27(24,25)20-16(2)5-6-16)3-4-12(13)21(8-7-17)15(22)23/h10-14,18-20H,3-6,8-9H2,1-2H3
InChIKeyIXFGYXWVTJDSCI-UHFFFAOYSA-N
XLogP0.48
TPSA117.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884662
6-fluoro-1-methyl-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884682
N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884702
N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884804
1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884806
N-[1-(fluoromethyl)cyclopropyl]-1-(2-methoxyethyl)-2-oxo-3-(1,2,4-thiadiazolidin-5-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884812
1-[2-(dimethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884822
N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxybutyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 153496438
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
1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,2-thiazolidin-4-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884677
1-methyl-N-(1-methylcyclopropyl)-2-oxo-3-(1,3,4-thiadiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884690
1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-4-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884695

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884663) is 1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CC1NSC(N2C(=O)N(CC#N)C3CCC(S(=O)(=O)NC4(C)CC4)CC32)N1.
What is the InChIKey of 1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is IXFGYXWVTJDSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O3S2/c1-10-18-14(26-19-10)22-13-9-11(27(24,25)20-16(2)5-6-16)3-4-12(13)21(8-7-17)15(22)23/h10-14,18-20H,3-6,8-9H2,1-2H3.
What are the key properties of 1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 414.56 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).