2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole

C22H21N3O2S — CID 35064681

IUPAC2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1onc(-c2ccccc2)c1-c1nnc(CSc2ccc(C(C)C)cc2)o1
InChIInChI=1S/C22H21N3O2S/c1-14(2)16-9-11-18(12-10-16)28-13-19-23-24-22(26-19)20-15(3)27-25-21(20)17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3
InChIKeyHTBSEZYXNAYYOQ-UHFFFAOYSA-N
MW391.50 g/mol
LogP6.12
Rot. Bonds6

About 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole

2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 35064681) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID35064681
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1onc(-c2ccccc2)c1-c1nnc(CSc2ccc(C(C)C)cc2)o1
InChIInChI=1S/C22H21N3O2S/c1-14(2)16-9-11-18(12-10-16)28-13-19-23-24-22(26-19)20-15(3)27-25-21(20)17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3
InChIKeyHTBSEZYXNAYYOQ-UHFFFAOYSA-N
XLogP6.12
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine
CID 9406604
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 24527625
2-(4-tert-butylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46815761
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 29400232
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 29477347
N-methyl-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-naphthalen-2-ylmethanamine
CID 8599949
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 18134296
N-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 55366873
(1R)-1-(4-fluorophenyl)-N-methyl-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylmethanamine
CID 42088586
(1S)-1-(3-chlorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 8599307
2-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 26968857
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl acetate
CID 29170255

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole (CID 35064681) is 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole is Cc1onc(-c2ccccc2)c1-c1nnc(CSc2ccc(C(C)C)cc2)o1.
What is the InChIKey of 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is HTBSEZYXNAYYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-14(2)16-9-11-18(12-10-16)28-13-19-23-24-22(26-19)20-15(3)27-25-21(20)17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3.
What are the key properties of 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole?
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 391.50 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 35064681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).