(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

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Related Compounds

[(3R)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 97418817
(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)-pyridin-4-ylmethanone
CID 131657708
[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone
CID 97450701
(3S)-3-ethoxy-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 97371487
(4,5-dimethylthiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706841
[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-quinolin-2-ylmethanone
CID 97418796
2-(2,3-dihydro-1H-inden-2-yl)-1-[(3R)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97474158
3-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 63871552
[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 124835536
(4-ethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-pyridin-4-ylmethanone
CID 91918170
[(3S,5S)-3-ethoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-quinolin-2-ylmethanone
CID 97475014
N,N-dimethyl-2-[[8-(5-methylfuran-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide
CID 155876388

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).