3-(cyclopenten-1-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide

C22H26N4O3S2 — CID 121415980

IUPAC3-(cyclopenten-1-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
SMILESCc1nc(C)c(Cn2c(=O)n(C3=CCCC3)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1
InChIInChI=1S/C22H26N4O3S2/c1-14-20(30-15(2)23-14)13-25-18-9-8-17(31(28,29)24-22(3)10-11-22)12-19(18)26(21(25)27)16-6-4-5-7-16/h6,8-9,12,24H,4-5,7,10-11,13H2,1-3H3
InChIKeyVTIIGIOAMFUOKZ-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.78
Rot. Bonds6

About 3-(cyclopenten-1-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide

3-(cyclopenten-1-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide (PubChem CID 121415980) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-(cyclopenten-1-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-(cyclopenten-1-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
PubChem CID121415980
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name3-(cyclopenten-1-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
SMILESCc1nc(C)c(Cn2c(=O)n(C3=CCCC3)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1
InChIInChI=1S/C22H26N4O3S2/c1-14-20(30-15(2)23-14)13-25-18-9-8-17(31(28,29)24-22(3)10-11-22)12-19(18)26(21(25)27)16-6-4-5-7-16/h6,8-9,12,24H,4-5,7,10-11,13H2,1-3H3
InChIKeyVTIIGIOAMFUOKZ-UHFFFAOYSA-N
XLogP3.78
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopenten-1-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of 3-(cyclopenten-1-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide (CID 121415980) is 3-(cyclopenten-1-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for 3-(cyclopenten-1-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for 3-(cyclopenten-1-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide is Cc1nc(C)c(Cn2c(=O)n(C3=CCCC3)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1.
What is the InChIKey of 3-(cyclopenten-1-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is VTIIGIOAMFUOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-14-20(30-15(2)23-14)13-25-18-9-8-17(31(28,29)24-22(3)10-11-22)12-19(18)26(21(25)27)16-6-4-5-7-16/h6,8-9,12,24H,4-5,7,10-11,13H2,1-3H3.
What are the key properties of 3-(cyclopenten-1-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
3-(cyclopenten-1-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 458.61 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopenten-1-yl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 121415980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).