ethyl 2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate

C18H22N2O5S — CID 141475530

IUPACethyl 2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate
SMILESCC#Cc1ccc(C2=NOC(C(C)C(C(=O)OCC)S(C)(=O)=O)C2)nc1
InChIInChI=1S/C18H22N2O5S/c1-5-7-13-8-9-14(19-11-13)15-10-16(25-20-15)12(3)17(26(4,22)23)18(21)24-6-2/h8-9,11-12,16-17H,6,10H2,1-4H3
InChIKeyCBFNYFBDYYMJQN-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.56
Rot. Bonds6

About ethyl 2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate

ethyl 2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate (PubChem CID 141475530) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate
PubChem CID141475530
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Nameethyl 2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate
SMILESCC#Cc1ccc(C2=NOC(C(C)C(C(=O)OCC)S(C)(=O)=O)C2)nc1
InChIInChI=1S/C18H22N2O5S/c1-5-7-13-8-9-14(19-11-13)15-10-16(25-20-15)12(3)17(26(4,22)23)18(21)24-6-2/h8-9,11-12,16-17H,6,10H2,1-4H3
InChIKeyCBFNYFBDYYMJQN-UHFFFAOYSA-N
XLogP1.56
TPSA94.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate?
The IUPAC name of ethyl 2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate (CID 141475530) is ethyl 2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate.
What is the SMILES notation for ethyl 2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate?
The canonical SMILES for ethyl 2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate is CC#Cc1ccc(C2=NOC(C(C)C(C(=O)OCC)S(C)(=O)=O)C2)nc1.
What is the InChIKey of ethyl 2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate?
The InChIKey is CBFNYFBDYYMJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-5-7-13-8-9-14(19-11-13)15-10-16(25-20-15)12(3)17(26(4,22)23)18(21)24-6-2/h8-9,11-12,16-17H,6,10H2,1-4H3.
What are the key properties of ethyl 2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate?
ethyl 2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate has a molecular weight of 378.45 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]butanoate is sourced from PubChem (CID 141475530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).