3-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

C15H18N2O3S — CID 155535136

IUPAC3-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc2oc(SCCC(=O)N3CCCC3)nc2c1
InChIInChI=1S/C15H18N2O3S/c1-19-11-4-5-13-12(10-11)16-15(20-13)21-9-6-14(18)17-7-2-3-8-17/h4-5,10H,2-3,6-9H2,1H3
InChIKeyIEBDYYSCYHFAIU-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.94
Rot. Bonds5

About 3-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

3-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 155535136) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID155535136
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc2oc(SCCC(=O)N3CCCC3)nc2c1
InChIInChI=1S/C15H18N2O3S/c1-19-11-4-5-13-12(10-11)16-15(20-13)21-9-6-14(18)17-7-2-3-8-17/h4-5,10H,2-3,6-9H2,1H3
InChIKeyIEBDYYSCYHFAIU-UHFFFAOYSA-N
XLogP2.94
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 155535136) is 3-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is COc1ccc2oc(SCCC(=O)N3CCCC3)nc2c1.
What is the InChIKey of 3-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is IEBDYYSCYHFAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-19-11-4-5-13-12(10-11)16-15(20-13)21-9-6-14(18)17-7-2-3-8-17/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 3-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
3-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 306.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 155535136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).