(6S)-2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

C17H26N2O2S — CID 96578434

IUPAC(6S)-2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CC[C@]2(CCCN(Cc3ccsc3)C2)CN1CCCO
InChIInChI=1S/C17H26N2O2S/c20-9-2-8-19-14-17(6-3-16(19)21)5-1-7-18(13-17)11-15-4-10-22-12-15/h4,10,12,20H,1-3,5-9,11,13-14H2/t17-/m0/s1
InChIKeyFXPJWLUBPGIUDA-KRWDZBQOSA-N
MW322.47 g/mol
LogP2.34
Rot. Bonds5

About (6S)-2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

(6S)-2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 96578434) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is (6S)-2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID96578434
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name(6S)-2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CC[C@]2(CCCN(Cc3ccsc3)C2)CN1CCCO
InChIInChI=1S/C17H26N2O2S/c20-9-2-8-19-14-17(6-3-16(19)21)5-1-7-18(13-17)11-15-4-10-22-12-15/h4,10,12,20H,1-3,5-9,11,13-14H2/t17-/m0/s1
InChIKeyFXPJWLUBPGIUDA-KRWDZBQOSA-N
XLogP2.34
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-benzyl-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70738812
4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid
CID 70753605
(6R)-2-(3-hydroxypropyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96580737
(6R)-8-[(4-ethoxyphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96576588
8-[(5-ethylfuran-2-yl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70784758
2-(3-hydroxypropyl)-8-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72868026
8-[(3,4-dimethylphenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70740150
(6R)-2-(3-hydroxypropyl)-8-(quinolin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96571260
(6S)-2-(3-hydroxypropyl)-8-[(E)-3-phenylprop-2-enyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97041617
2-(3-hydroxypropyl)-8-[(2-methoxy-4-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70755739
8-[(3-chloro-4-fluorophenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70725865
(6R)-8-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96574332

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 96578434) is (6S)-2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one is O=C1CC[C@]2(CCCN(Cc3ccsc3)C2)CN1CCCO.
What is the InChIKey of (6S)-2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is FXPJWLUBPGIUDA-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H26N2O2S/c20-9-2-8-19-14-17(6-3-16(19)21)5-1-7-18(13-17)11-15-4-10-22-12-15/h4,10,12,20H,1-3,5-9,11,13-14H2/t17-/m0/s1.
What are the key properties of (6S)-2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 322.47 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 96578434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).