2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide

C20H21N5O3S2 — CID 25406660

IUPAC2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(SCc2noc(-c3ccc(C)cc3)n2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H21N5O3S2/c1-3-10-25-17-9-8-15(30(21,26)27)11-16(17)22-20(25)29-12-18-23-19(28-24-18)14-6-4-13(2)5-7-14/h4-9,11H,3,10,12H2,1-2H3,(H2,21,26,27)
InChIKeyYRKKKEJJBTXCFV-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.74
Rot. Bonds7

About 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide

2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide (PubChem CID 25406660) has the molecular formula C20H21N5O3S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
PubChem CID25406660
Molecular FormulaC20H21N5O3S2
Molecular Weight443.55 g/mol
Exact Mass443.11
IUPAC Name2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(SCc2noc(-c3ccc(C)cc3)n2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H21N5O3S2/c1-3-10-25-17-9-8-15(30(21,26)27)11-16(17)22-20(25)29-12-18-23-19(28-24-18)14-6-4-13(2)5-7-14/h4-9,11H,3,10,12H2,1-2H3,(H2,21,26,27)
InChIKeyYRKKKEJJBTXCFV-UHFFFAOYSA-N
XLogP3.74
TPSA116.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 134012414
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 40685357
1-propyl-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzimidazole-5-sulfonamide
CID 32865719
2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798918
2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide
CID 40657918
2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide
CID 30799020
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 16601760
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide
CID 40743311
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4798928
2-[(1-benzylpyrazol-4-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 71907301
N-ethyl-N-phenyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 30799052
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798711

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide (CID 25406660) is 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide is CCCn1c(SCc2noc(-c3ccc(C)cc3)n2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is YRKKKEJJBTXCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S2/c1-3-10-25-17-9-8-15(30(21,26)27)11-16(17)22-20(25)29-12-18-23-19(28-24-18)14-6-4-13(2)5-7-14/h4-9,11H,3,10,12H2,1-2H3,(H2,21,26,27).
What are the key properties of 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 443.55 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 25406660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).