ethyl 5-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxylate

C12H18N2O4S2 — CID 175729545

IUPACethyl 5-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H18N2O4S2/c1-3-18-12(15)10-11(19-8-13-10)9-4-6-14(7-5-9)20(2,16)17/h8-9H,3-7H2,1-2H3
InChIKeyNOBALJBCXWHMMT-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.46
Rot. Bonds4

About ethyl 5-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxylate

ethyl 5-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 175729545) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is ethyl 5-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID175729545
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Nameethyl 5-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H18N2O4S2/c1-3-18-12(15)10-11(19-8-13-10)9-4-6-14(7-5-9)20(2,16)17/h8-9H,3-7H2,1-2H3
InChIKeyNOBALJBCXWHMMT-UHFFFAOYSA-N
XLogP1.46
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxylate 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 5-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxylate (CID 175729545) is ethyl 5-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1ncsc1C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 5-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is NOBALJBCXWHMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-3-18-12(15)10-11(19-8-13-10)9-4-6-14(7-5-9)20(2,16)17/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 5-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxylate?
ethyl 5-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 175729545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).