1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide

C16H16N6O3S2 — CID 121415930

IUPAC1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide
SMILESCc1nsc(-n2c(=O)n(CC#N)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)n1
InChIInChI=1S/C16H16N6O3S2/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/h3-4,9,20H,5-6,8H2,1-2H3
InChIKeyXOUISIUVSMHYLB-UHFFFAOYSA-N
MW404.48 g/mol
LogP1.31
Rot. Bonds5

About 1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide

1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide (PubChem CID 121415930) has the molecular formula C16H16N6O3S2 and a molecular weight of 404.48 g/mol. Its IUPAC name is 1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide
PubChem CID121415930
Molecular FormulaC16H16N6O3S2
Molecular Weight404.48 g/mol
Exact Mass404.07
IUPAC Name1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide
SMILESCc1nsc(-n2c(=O)n(CC#N)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)n1
InChIInChI=1S/C16H16N6O3S2/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/h3-4,9,20H,5-6,8H2,1-2H3
InChIKeyXOUISIUVSMHYLB-UHFFFAOYSA-N
XLogP1.31
TPSA122.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide with MolForge

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Related Compounds

1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415880
N-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415727
3-methyl-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2-oxobenzimidazole-5-sulfonamide
CID 121415808
1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-2,5-dihydro-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 163735704
3-methyl-N-(1-methylcyclopropyl)-1-[(2-methylpyrazol-3-yl)methyl]-2-oxobenzimidazole-5-sulfonamide
CID 135205664
1-(2-cyclopropylethyl)-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
CID 121415781
(E)-3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 121415907
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide
CID 121415869
1-methyl-N-(1-methylcyclopropyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 134169692
3-amino-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187257
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398113
3-ethyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398359

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of 1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide (CID 121415930) is 1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-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-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is XOUISIUVSMHYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3S2/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/h3-4,9,20H,5-6,8H2,1-2H3.
What are the key properties of 1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide?
1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 404.48 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 121415930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).