(4,5-dimethylthiophen-2-yl)-[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone

C17H25NO3S — CID 97418808

IUPAC(4,5-dimethylthiophen-2-yl)-[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCCO[C@@H]1COC2(CCN(C(=O)c3cc(C)c(C)s3)CC2)C1
InChIInChI=1S/C17H25NO3S/c1-4-20-14-10-17(21-11-14)5-7-18(8-6-17)16(19)15-9-12(2)13(3)22-15/h9,14H,4-8,10-11H2,1-3H3/t14-/m0/s1
InChIKeyLTJSMBADSJJWSF-AWEZNQCLSA-N
MW323.46 g/mol
LogP3.17
Rot. Bonds3

About (4,5-dimethylthiophen-2-yl)-[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone

(4,5-dimethylthiophen-2-yl)-[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone (PubChem CID 97418808) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is (4,5-dimethylthiophen-2-yl)-[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(4,5-dimethylthiophen-2-yl)-[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
PubChem CID97418808
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name(4,5-dimethylthiophen-2-yl)-[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCCO[C@@H]1COC2(CCN(C(=O)c3cc(C)c(C)s3)CC2)C1
InChIInChI=1S/C17H25NO3S/c1-4-20-14-10-17(21-11-14)5-7-18(8-6-17)16(19)15-9-12(2)13(3)22-15/h9,14H,4-8,10-11H2,1-3H3/t14-/m0/s1
InChIKeyLTJSMBADSJJWSF-AWEZNQCLSA-N
XLogP3.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4,5-dimethylthiophen-2-yl)-[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone 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 (4,5-dimethylthiophen-2-yl)-[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (4,5-dimethylthiophen-2-yl)-[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone (CID 97418808) is (4,5-dimethylthiophen-2-yl)-[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (4,5-dimethylthiophen-2-yl)-[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (4,5-dimethylthiophen-2-yl)-[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone is CCO[C@@H]1COC2(CCN(C(=O)c3cc(C)c(C)s3)CC2)C1.
What is the InChIKey of (4,5-dimethylthiophen-2-yl)-[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The InChIKey is LTJSMBADSJJWSF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-4-20-14-10-17(21-11-14)5-7-18(8-6-17)16(19)15-9-12(2)13(3)22-15/h9,14H,4-8,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of (4,5-dimethylthiophen-2-yl)-[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
(4,5-dimethylthiophen-2-yl)-[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone has a molecular weight of 323.46 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethylthiophen-2-yl)-[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 97418808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).