3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile

C16H22N2OS — CID 156602763

IUPAC3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile
SMILESN#CCC[C@@H]1CC[C@]2(CCCN(Cc3cccs3)C2)O1
InChIInChI=1S/C16H22N2OS/c17-9-1-4-14-6-8-16(19-14)7-3-10-18(13-16)12-15-5-2-11-20-15/h2,5,11,14H,1,3-4,6-8,10,12-13H2/t14-,16+/m1/s1
InChIKeyYKBVYEYHBGNCEU-ZBFHGGJFSA-N
MW290.43 g/mol
LogP3.57
Rot. Bonds4

About 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile

3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile (PubChem CID 156602763) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile
PubChem CID156602763
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile
SMILESN#CCC[C@@H]1CC[C@]2(CCCN(Cc3cccs3)C2)O1
InChIInChI=1S/C16H22N2OS/c17-9-1-4-14-6-8-16(19-14)7-3-10-18(13-16)12-15-5-2-11-20-15/h2,5,11,14H,1,3-4,6-8,10,12-13H2/t14-,16+/m1/s1
InChIKeyYKBVYEYHBGNCEU-ZBFHGGJFSA-N
XLogP3.57
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane
CID 97485941
(2S,5S)-2-(pyrazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124910899
(3R,5S)-3-prop-2-enoxy-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97371548
(3S)-3-(cyclopropylmethyl)-1-(thiophen-2-ylmethyl)piperidine-3-carboxylic acid
CID 97150633
3-imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 131641774
N-(oxolan-2-ylmethyl)-7-(thiophen-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131659642
pyrrolidin-1-yl-[(2R)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methanone
CID 97383852
3,9-bis(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370579
11-(thiophen-2-ylmethyl)-7,11-diazaspiro[5.6]dodecane
CID 64858031
(2S)-2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]pentanedinitrile
CID 32527833
2-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]ethanone
CID 131669522
N,N-dimethyl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide
CID 131657633

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile?
The IUPAC name of 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile (CID 156602763) is 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile.
What is the SMILES notation for 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile?
The canonical SMILES for 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile is N#CCC[C@@H]1CC[C@]2(CCCN(Cc3cccs3)C2)O1.
What is the InChIKey of 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile?
The InChIKey is YKBVYEYHBGNCEU-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H22N2OS/c17-9-1-4-14-6-8-16(19-14)7-3-10-18(13-16)12-15-5-2-11-20-15/h2,5,11,14H,1,3-4,6-8,10,12-13H2/t14-,16+/m1/s1.
What are the key properties of 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile?
3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile has a molecular weight of 290.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile is sourced from PubChem (CID 156602763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).