3,5-dimethyl-4-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole

C18H23N3OS — CID 112774724

IUPAC3,5-dimethyl-4-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole
SMILESCCCCCn1c(SCc2c(C)noc2C)nc2ccccc21
InChIInChI=1S/C18H23N3OS/c1-4-5-8-11-21-17-10-7-6-9-16(17)19-18(21)23-12-15-13(2)20-22-14(15)3/h6-7,9-10H,4-5,8,11-12H2,1-3H3
InChIKeyDKAYNIXFLGAPQJ-UHFFFAOYSA-N
MW329.47 g/mol
LogP5.12
Rot. Bonds7

About 3,5-dimethyl-4-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole

3,5-dimethyl-4-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole (PubChem CID 112774724) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole
PubChem CID112774724
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name3,5-dimethyl-4-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole
SMILESCCCCCn1c(SCc2c(C)noc2C)nc2ccccc21
InChIInChI=1S/C18H23N3OS/c1-4-5-8-11-21-17-10-7-6-9-16(17)19-18(21)23-12-15-13(2)20-22-14(15)3/h6-7,9-10H,4-5,8,11-12H2,1-3H3
InChIKeyDKAYNIXFLGAPQJ-UHFFFAOYSA-N
XLogP5.12
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.47
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 112785367
2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide
CID 2851940
4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole
CID 17391305
2-benzylsulfanyl-1-butylbenzimidazole
CID 46731856
2-methylsulfanyl-1-pentylbenzimidazole
CID 112774737
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 7875247
methyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 7647465
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-[di(propan-2-yl)amino]ethyl]quinazolin-4-one
CID 30104487
3-methyl-7-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112774735
2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide
CID 163332838
N-(4-acetamidophenyl)-2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 112774742

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole (CID 112774724) is 3,5-dimethyl-4-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole is CCCCCn1c(SCc2c(C)noc2C)nc2ccccc21.
What is the InChIKey of 3,5-dimethyl-4-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole?
The InChIKey is DKAYNIXFLGAPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-4-5-8-11-21-17-10-7-6-9-16(17)19-18(21)23-12-15-13(2)20-22-14(15)3/h6-7,9-10H,4-5,8,11-12H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole?
3,5-dimethyl-4-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole has a molecular weight of 329.47 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 112774724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).