1-[5-(naphthalen-2-ylmethylsulfanylmethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one

C22H23NO3S — CID 161166609

IUPAC1-[5-(naphthalen-2-ylmethylsulfanylmethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one
SMILESO=C(CCC1CCOC1)c1cc(CSCc2ccc3ccccc3c2)on1
InChIInChI=1S/C22H23NO3S/c24-22(8-6-16-9-10-25-13-16)21-12-20(26-23-21)15-27-14-17-5-7-18-3-1-2-4-19(18)11-17/h1-5,7,11-12,16H,6,8-10,13-15H2
InChIKeyUQPWMWYCXNXDHU-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.26
Rot. Bonds8

About 1-[5-(naphthalen-2-ylmethylsulfanylmethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one

1-[5-(naphthalen-2-ylmethylsulfanylmethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one (PubChem CID 161166609) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[5-(naphthalen-2-ylmethylsulfanylmethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-(naphthalen-2-ylmethylsulfanylmethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one
PubChem CID161166609
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name1-[5-(naphthalen-2-ylmethylsulfanylmethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one
SMILESO=C(CCC1CCOC1)c1cc(CSCc2ccc3ccccc3c2)on1
InChIInChI=1S/C22H23NO3S/c24-22(8-6-16-9-10-25-13-16)21-12-20(26-23-21)15-27-14-17-5-7-18-3-1-2-4-19(18)11-17/h1-5,7,11-12,16H,6,8-10,13-15H2
InChIKeyUQPWMWYCXNXDHU-UHFFFAOYSA-N
XLogP5.26
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(oxolan-3-yl)-1-[5-(3-phenylpropyl)-1,2-oxazol-3-yl]propan-1-one
CID 147928312
5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 90326219
3-(oxolan-3-yl)-1-[5-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one
CID 148781589
3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one
CID 159638649
1-[4-ethyl-5-(naphthalen-2-ylmethoxymethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one
CID 157225884
1-[5-[(5-chlorothiophen-2-yl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one
CID 157207857
1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one
CID 159756974
3-(oxan-4-yl)-1-[5-(5-phenylpentoxymethyl)-1,2-oxazol-3-yl]propan-1-one
CID 162007047
1-(naphthalen-2-ylmethyl)-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 95762758
5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397512
N-(1,4-dioxan-2-ylmethyl)-5-(3-naphthalen-2-ylpropyl)-1,2-oxazole-3-carboxamide
CID 118536806
3-(3-methyloxetan-3-yl)-1-[5-(3-naphthalen-2-ylpropyl)-1,2-oxazol-3-yl]propan-1-one
CID 148663961

Frequently Asked Questions

What is the IUPAC name of 1-[5-(naphthalen-2-ylmethylsulfanylmethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one?
The IUPAC name of 1-[5-(naphthalen-2-ylmethylsulfanylmethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one (CID 161166609) is 1-[5-(naphthalen-2-ylmethylsulfanylmethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one.
What is the SMILES notation for 1-[5-(naphthalen-2-ylmethylsulfanylmethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one?
The canonical SMILES for 1-[5-(naphthalen-2-ylmethylsulfanylmethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one is O=C(CCC1CCOC1)c1cc(CSCc2ccc3ccccc3c2)on1.
What is the InChIKey of 1-[5-(naphthalen-2-ylmethylsulfanylmethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one?
The InChIKey is UQPWMWYCXNXDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c24-22(8-6-16-9-10-25-13-16)21-12-20(26-23-21)15-27-14-17-5-7-18-3-1-2-4-19(18)11-17/h1-5,7,11-12,16H,6,8-10,13-15H2.
What are the key properties of 1-[5-(naphthalen-2-ylmethylsulfanylmethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one?
1-[5-(naphthalen-2-ylmethylsulfanylmethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one has a molecular weight of 381.50 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(naphthalen-2-ylmethylsulfanylmethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one is sourced from PubChem (CID 161166609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).