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

C21H23N5O3S3 — CID 135205600

IUPAC1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3-thiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
SMILESCc1cnc(-n2c(=O)n(Cc3sc(C)nc3C)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)s1
InChIInChI=1S/C21H23N5O3S3/c1-12-10-22-19(30-12)26-17-9-15(32(28,29)24-21(4)7-8-21)5-6-16(17)25(20(26)27)11-18-13(2)23-14(3)31-18/h5-6,9-10,24H,7-8,11H2,1-4H3
InChIKeyLPADAGRRQSUJCZ-UHFFFAOYSA-N
MW489.65 g/mol
LogP3.51
Rot. Bonds6

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

1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3-thiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide (PubChem CID 135205600) has the molecular formula C21H23N5O3S3 and a molecular weight of 489.65 g/mol. Its IUPAC name is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3-thiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3-thiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
PubChem CID135205600
Molecular FormulaC21H23N5O3S3
Molecular Weight489.65 g/mol
Exact Mass489.10
IUPAC Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3-thiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
SMILESCc1cnc(-n2c(=O)n(Cc3sc(C)nc3C)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)s1
InChIInChI=1S/C21H23N5O3S3/c1-12-10-22-19(30-12)26-17-9-15(32(28,29)24-21(4)7-8-21)5-6-16(17)25(20(26)27)11-18-13(2)23-14(3)31-18/h5-6,9-10,24H,7-8,11H2,1-4H3
InChIKeyLPADAGRRQSUJCZ-UHFFFAOYSA-N
XLogP3.51
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3-thiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3-thiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide (CID 135205600) is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3-thiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3-thiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3-thiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide is Cc1cnc(-n2c(=O)n(Cc3sc(C)nc3C)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)s1.
What is the InChIKey of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3-thiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is LPADAGRRQSUJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S3/c1-12-10-22-19(30-12)26-17-9-15(32(28,29)24-21(4)7-8-21)5-6-16(17)25(20(26)27)11-18-13(2)23-14(3)31-18/h5-6,9-10,24H,7-8,11H2,1-4H3.
What are the key properties of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3-thiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide?
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3-thiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 489.65 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3-thiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 135205600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).