2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

C18H23N3O3S — CID 17396987

IUPAC2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccc(-c2nnc(SC(C)C(=O)NCC3CCCO3)o2)cc1C
InChIInChI=1S/C18H23N3O3S/c1-11-6-7-14(9-12(11)2)17-20-21-18(24-17)25-13(3)16(22)19-10-15-5-4-8-23-15/h6-7,9,13,15H,4-5,8,10H2,1-3H3,(H,19,22)
InChIKeyOQMRIBKKOXQQNT-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.13
Rot. Bonds6

About 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 17396987) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID17396987
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccc(-c2nnc(SC(C)C(=O)NCC3CCCO3)o2)cc1C
InChIInChI=1S/C18H23N3O3S/c1-11-6-7-14(9-12(11)2)17-20-21-18(24-17)25-13(3)16(22)19-10-15-5-4-8-23-15/h6-7,9,13,15H,4-5,8,10H2,1-3H3,(H,19,22)
InChIKeyOQMRIBKKOXQQNT-UHFFFAOYSA-N
XLogP3.13
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 11916493
(2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 8850190
(2R)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7412469
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 99951069
(2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 41105471
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 43014868
(2R)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7794363
(2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7805609
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42982465
(2R)-N-(2,4-dimethylphenyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8851397
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 18201879
(2S)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 7558904

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (CID 17396987) is 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is Cc1ccc(-c2nnc(SC(C)C(=O)NCC3CCCO3)o2)cc1C.
What is the InChIKey of 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is OQMRIBKKOXQQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-11-6-7-14(9-12(11)2)17-20-21-18(24-17)25-13(3)16(22)19-10-15-5-4-8-23-15/h6-7,9,13,15H,4-5,8,10H2,1-3H3,(H,19,22).
What are the key properties of 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 361.47 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 17396987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).