1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-2-thiophen-3-ylethanone

C21H27N3O2S — CID 97399423

IUPAC1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC2(CC1)COCCN(Cc1cccnc1)C2
InChIInChI=1S/C21H27N3O2S/c25-20(12-18-3-11-27-15-18)24-7-4-21(5-8-24)16-23(9-10-26-17-21)14-19-2-1-6-22-13-19/h1-3,6,11,13,15H,4-5,7-10,12,14,16-17H2
InChIKeyOVGAREQUYBTZEY-UHFFFAOYSA-N
MW385.53 g/mol
LogP2.83
Rot. Bonds4

About 1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-2-thiophen-3-ylethanone

1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-2-thiophen-3-ylethanone (PubChem CID 97399423) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-2-thiophen-3-ylethanone
PubChem CID97399423
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC2(CC1)COCCN(Cc1cccnc1)C2
InChIInChI=1S/C21H27N3O2S/c25-20(12-18-3-11-27-15-18)24-7-4-21(5-8-24)16-23(9-10-26-17-21)14-19-2-1-6-22-13-19/h1-3,6,11,13,15H,4-5,7-10,12,14,16-17H2
InChIKeyOVGAREQUYBTZEY-UHFFFAOYSA-N
XLogP2.83
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-pyridin-3-yl-1-[(5R)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 97370510
2-(dimethylamino)-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanone;tris(2,2,2-trifluoroacetic acid)
CID 155857561
morpholin-4-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97449404
7-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155854192
2-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171705447
1-[(5aS,8aS)-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-thiophen-3-ylethanone
CID 97420350
(4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 171694300
2-ethyl-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 171692772
2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171689920
3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155857687
3-(4-fluorophenyl)sulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 155902760
3-pyrazin-2-yl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171692634

Frequently Asked Questions

What is the IUPAC name of 1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-2-thiophen-3-ylethanone (CID 97399423) is 1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCC2(CC1)COCCN(Cc1cccnc1)C2.
What is the InChIKey of 1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-2-thiophen-3-ylethanone?
The InChIKey is OVGAREQUYBTZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c25-20(12-18-3-11-27-15-18)24-7-4-21(5-8-24)16-23(9-10-26-17-21)14-19-2-1-6-22-13-19/h1-3,6,11,13,15H,4-5,7-10,12,14,16-17H2.
What are the key properties of 1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-2-thiophen-3-ylethanone?
1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-2-thiophen-3-ylethanone has a molecular weight of 385.53 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 97399423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).