ethyl 4-[[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]methyl]-1,3-thiazole-5-carboxylate

C15H22N2O3S2 — CID 124886871

IUPACethyl 4-[[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]methyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1scnc1CN[C@H]1CCO[C@]2(CCSC2)C1
InChIInChI=1S/C15H22N2O3S2/c1-2-19-14(18)13-12(17-10-22-13)8-16-11-3-5-20-15(7-11)4-6-21-9-15/h10-11,16H,2-9H2,1H3/t11-,15+/m0/s1
InChIKeyIBUFSNPFTVLKCA-XHDPSFHLSA-N
MW342.49 g/mol
LogP2.46
Rot. Bonds5

About ethyl 4-[[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]methyl]-1,3-thiazole-5-carboxylate

ethyl 4-[[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]methyl]-1,3-thiazole-5-carboxylate (PubChem CID 124886871) has the molecular formula C15H22N2O3S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is ethyl 4-[[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]methyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]methyl]-1,3-thiazole-5-carboxylate
PubChem CID124886871
Molecular FormulaC15H22N2O3S2
Molecular Weight342.49 g/mol
Exact Mass342.11
IUPAC Nameethyl 4-[[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]methyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1scnc1CN[C@H]1CCO[C@]2(CCSC2)C1
InChIInChI=1S/C15H22N2O3S2/c1-2-19-14(18)13-12(17-10-22-13)8-16-11-3-5-20-15(7-11)4-6-21-9-15/h10-11,16H,2-9H2,1H3/t11-,15+/m0/s1
InChIKeyIBUFSNPFTVLKCA-XHDPSFHLSA-N
XLogP2.46
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]methyl]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

(5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 124627329
N-[(3-methyl-4-pyridinyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 114699889
N-[(4-ethylcyclohexyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895635
N-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81455044
(5R,9S)-N-(quinolin-8-ylmethyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 97234841
N-(1-ethoxypropan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895529
N-[(1-methylcyclopropyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 107166637
(5S,9S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 129429099
N-(4-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897869
1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea
CID 75384049
2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol
CID 136521458
N-[(2-methylpyrimidin-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79895637

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]methyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-[[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]methyl]-1,3-thiazole-5-carboxylate (CID 124886871) is ethyl 4-[[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]methyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]methyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-[[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]methyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1scnc1CN[C@H]1CCO[C@]2(CCSC2)C1.
What is the InChIKey of ethyl 4-[[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]methyl]-1,3-thiazole-5-carboxylate?
The InChIKey is IBUFSNPFTVLKCA-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H22N2O3S2/c1-2-19-14(18)13-12(17-10-22-13)8-16-11-3-5-20-15(7-11)4-6-21-9-15/h10-11,16H,2-9H2,1H3/t11-,15+/m0/s1.
What are the key properties of ethyl 4-[[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]methyl]-1,3-thiazole-5-carboxylate?
ethyl 4-[[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]methyl]-1,3-thiazole-5-carboxylate has a molecular weight of 342.49 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]methyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 124886871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).