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

C20H25N7O3S2 — CID 163735704

IUPAC1-[(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
SMILESCc1cc(Cn2c(=O)n(C3N=NC(C)S3)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1
InChIInChI=1S/C20H25N7O3S2/c1-12-9-14(25(4)23-12)11-26-16-6-5-15(32(29,30)24-20(3)7-8-20)10-17(16)27(19(26)28)18-22-21-13(2)31-18/h5-6,9-10,13,18,24H,7-8,11H2,1-4H3
InChIKeyLDKDSKXSDNTATE-UHFFFAOYSA-N
MW475.60 g/mol
LogP2.73
Rot. Bonds6

About 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

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 (PubChem CID 163735704) has the molecular formula C20H25N7O3S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID163735704
Molecular FormulaC20H25N7O3S2
Molecular Weight475.60 g/mol
Exact Mass475.15
IUPAC Name1-[(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
SMILESCc1cc(Cn2c(=O)n(C3N=NC(C)S3)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1
InChIInChI=1S/C20H25N7O3S2/c1-12-9-14(25(4)23-12)11-26-16-6-5-15(32(29,30)24-20(3)7-8-20)10-17(16)27(19(26)28)18-22-21-13(2)31-18/h5-6,9-10,13,18,24H,7-8,11H2,1-4H3
InChIKeyLDKDSKXSDNTATE-UHFFFAOYSA-N
XLogP2.73
TPSA115.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

[5-[[1-[(2,5-dimethylpyrazol-3-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamic acid
CID 121398902
3-methyl-N-(1-methylcyclopropyl)-1-[(2-methylpyrazol-3-yl)methyl]-2-oxobenzimidazole-5-sulfonamide
CID 135205664
N-[[6-[(1-methylcyclopropyl)sulfamoyl]-1-(5-methyl-2,5-dihydro-1,3,4-thiadiazol-2-yl)benzimidazol-2-yl]methyl]acetamide
CID 163807118
N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398336
1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-2-yl)benzimidazole-5-sulfonamide
CID 135215660
1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415930
3-methyl-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2-oxobenzimidazole-5-sulfonamide
CID 121415808
1-(2-cyclopropylethyl)-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
CID 121415781
1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 135215684
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-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazolidin-5-yl]propanoic acid
CID 146630166

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Cn2c(=O)n(C3N=NC(C)S3)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1.
What is the InChIKey of 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?
The InChIKey is LDKDSKXSDNTATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3S2/c1-12-9-14(25(4)23-12)11-26-16-6-5-15(32(29,30)24-20(3)7-8-20)10-17(16)27(19(26)28)18-22-21-13(2)31-18/h5-6,9-10,13,18,24H,7-8,11H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 475.60 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163735704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).