3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

C12H18N2O2S — CID 56736123

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nc(SCCC(=O)N2CCCC2)oc1C
InChIInChI=1S/C12H18N2O2S/c1-9-10(2)16-12(13-9)17-8-5-11(15)14-6-3-4-7-14/h3-8H2,1-2H3
InChIKeyDADAPGFWKRDZDJ-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.40
Rot. Bonds4

About 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 56736123) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID56736123
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nc(SCCC(=O)N2CCCC2)oc1C
InChIInChI=1S/C12H18N2O2S/c1-9-10(2)16-12(13-9)17-8-5-11(15)14-6-3-4-7-14/h3-8H2,1-2H3
InChIKeyDADAPGFWKRDZDJ-UHFFFAOYSA-N
XLogP2.40
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 56736123) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is Cc1nc(SCCC(=O)N2CCCC2)oc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is DADAPGFWKRDZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9-10(2)16-12(13-9)17-8-5-11(15)14-6-3-4-7-14/h3-8H2,1-2H3.
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 254.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 56736123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).