N-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide

C16H16N6O3S2 — CID 121415727

IUPACN-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(-c2nnc(C)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)ccc21
InChIInChI=1S/C16H16N6O3S2/c1-3-21-12-5-4-11(27(24,25)20-16(9-17)6-7-16)8-13(12)22(15(21)23)14-19-18-10(2)26-14/h4-5,8,20H,3,6-7H2,1-2H3
InChIKeyGVWQHRBODYWFKR-UHFFFAOYSA-N
MW404.48 g/mol
LogP1.31
Rot. Bonds5

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

N-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide (PubChem CID 121415727) has the molecular formula C16H16N6O3S2 and a molecular weight of 404.48 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
PubChem CID121415727
Molecular FormulaC16H16N6O3S2
Molecular Weight404.48 g/mol
Exact Mass404.07
IUPAC NameN-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(-c2nnc(C)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)ccc21
InChIInChI=1S/C16H16N6O3S2/c1-3-21-12-5-4-11(27(24,25)20-16(9-17)6-7-16)8-13(12)22(15(21)23)14-19-18-10(2)26-14/h4-5,8,20H,3,6-7H2,1-2H3
InChIKeyGVWQHRBODYWFKR-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

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Related Compounds

N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415878
N-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 169032063
1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415930
1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415880
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide
CID 121415869
1,3-diethyl-2-oxo-N-phenylbenzimidazole-5-sulfonamide
CID 17252069
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one
CID 146929164
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 170311319
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(2-methylpiperazin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide
CID 171460791
1,3-diethyl-N-(2-methoxyphenyl)-2-oxobenzimidazole-5-sulfonamide
CID 17252071
1,3-diethyl-N-(3-fluoro-4-methylphenyl)-2-oxobenzimidazole-5-sulfonamide
CID 17252073
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 171460895

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide (CID 121415727) is N-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide is CCn1c(=O)n(-c2nnc(C)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)ccc21.
What is the InChIKey of N-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is GVWQHRBODYWFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3S2/c1-3-21-12-5-4-11(27(24,25)20-16(9-17)6-7-16)8-13(12)22(15(21)23)14-19-18-10(2)26-14/h4-5,8,20H,3,6-7H2,1-2H3.
What are the key properties of N-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide?
N-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-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 N-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 121415727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).