(5S)-2-(oxan-4-yl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane

C18H28N2O2S — CID 97472060

IUPAC(5S)-2-(oxan-4-yl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESc1cc(CN2CCOC[C@@]3(CCN(C4CCOCC4)C3)C2)cs1
InChIInChI=1S/C18H28N2O2S/c1-7-21-8-2-17(1)20-5-4-18(14-20)13-19(6-9-22-15-18)11-16-3-10-23-12-16/h3,10,12,17H,1-2,4-9,11,13-15H2/t18-/m0/s1
InChIKeyIBOWLBIUQKGLEW-SFHVURJKSA-N
MW336.50 g/mol
LogP2.45
Rot. Bonds3

About (5S)-2-(oxan-4-yl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane

(5S)-2-(oxan-4-yl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane (PubChem CID 97472060) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is (5S)-2-(oxan-4-yl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane.

Molecular Properties

Compound Name(5S)-2-(oxan-4-yl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
PubChem CID97472060
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name(5S)-2-(oxan-4-yl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESc1cc(CN2CCOC[C@@]3(CCN(C4CCOCC4)C3)C2)cs1
InChIInChI=1S/C18H28N2O2S/c1-7-21-8-2-17(1)20-5-4-18(14-20)13-19(6-9-22-15-18)11-16-3-10-23-12-16/h3,10,12,17H,1-2,4-9,11,13-15H2/t18-/m0/s1
InChIKeyIBOWLBIUQKGLEW-SFHVURJKSA-N
XLogP2.45
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S)-2-(oxan-4-yl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane with MolForge

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Related Compounds

(6R)-11-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97372753
(5S)-10-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472090
(5R)-2-(oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384852
10-[(3-methoxyphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 155876656
2-(2-methoxyethyl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131647411
2-(oxan-4-yl)-10-(pyridin-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131657279
7-(oxan-4-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72855207
(5S)-10-[(3R)-oxolan-3-yl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472205
(5S)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384859
10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747233
2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155859952
1-[(6S)-11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-thiophen-3-ylethanone
CID 97494464

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(oxan-4-yl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The IUPAC name of (5S)-2-(oxan-4-yl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane (CID 97472060) is (5S)-2-(oxan-4-yl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane.
What is the SMILES notation for (5S)-2-(oxan-4-yl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The canonical SMILES for (5S)-2-(oxan-4-yl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane is c1cc(CN2CCOC[C@@]3(CCN(C4CCOCC4)C3)C2)cs1.
What is the InChIKey of (5S)-2-(oxan-4-yl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The InChIKey is IBOWLBIUQKGLEW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-7-21-8-2-17(1)20-5-4-18(14-20)13-19(6-9-22-15-18)11-16-3-10-23-12-16/h3,10,12,17H,1-2,4-9,11,13-15H2/t18-/m0/s1.
What are the key properties of (5S)-2-(oxan-4-yl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
(5S)-2-(oxan-4-yl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane has a molecular weight of 336.50 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(oxan-4-yl)-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane is sourced from PubChem (CID 97472060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).