4-[4-[2-(8-methylsulfonyl-1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-3-morpholin-4-ylbenzonitrile

C26H37N5O5S — CID 134522834

IUPAC4-[4-[2-(8-methylsulfonyl-1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-3-morpholin-4-ylbenzonitrile
SMILESCS(=O)(=O)N1CCC2(CC1)CC(CCN1CCN(c3ccc(C#N)cc3N3CCOCC3)CC1)OC2=O
InChIInChI=1S/C26H37N5O5S/c1-37(33,34)31-8-5-26(6-9-31)19-22(36-25(26)32)4-7-28-10-12-29(13-11-28)23-3-2-21(20-27)18-24(23)30-14-16-35-17-15-30/h2-3,18,22H,4-17,19H2,1H3
InChIKeyBGSFSYDSQSORFF-UHFFFAOYSA-N
MW531.68 g/mol
LogP1.26
Rot. Bonds6

About 4-[4-[2-(8-methylsulfonyl-1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-3-morpholin-4-ylbenzonitrile

4-[4-[2-(8-methylsulfonyl-1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-3-morpholin-4-ylbenzonitrile (PubChem CID 134522834) has the molecular formula C26H37N5O5S and a molecular weight of 531.68 g/mol. Its IUPAC name is 4-[4-[2-(8-methylsulfonyl-1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-3-morpholin-4-ylbenzonitrile.

Molecular Properties

Compound Name4-[4-[2-(8-methylsulfonyl-1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-3-morpholin-4-ylbenzonitrile
PubChem CID134522834
Molecular FormulaC26H37N5O5S
Molecular Weight531.68 g/mol
Exact Mass531.25
IUPAC Name4-[4-[2-(8-methylsulfonyl-1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-3-morpholin-4-ylbenzonitrile
SMILESCS(=O)(=O)N1CCC2(CC1)CC(CCN1CCN(c3ccc(C#N)cc3N3CCOCC3)CC1)OC2=O
InChIInChI=1S/C26H37N5O5S/c1-37(33,34)31-8-5-26(6-9-31)19-22(36-25(26)32)4-7-28-10-12-29(13-11-28)23-3-2-21(20-27)18-24(23)30-14-16-35-17-15-30/h2-3,18,22H,4-17,19H2,1H3
InChIKeyBGSFSYDSQSORFF-UHFFFAOYSA-N
XLogP1.26
TPSA106.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(8-methylsulfonyl-1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-3-morpholin-4-ylbenzonitrile?
The IUPAC name of 4-[4-[2-(8-methylsulfonyl-1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-3-morpholin-4-ylbenzonitrile (CID 134522834) is 4-[4-[2-(8-methylsulfonyl-1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-3-morpholin-4-ylbenzonitrile.
What is the SMILES notation for 4-[4-[2-(8-methylsulfonyl-1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-3-morpholin-4-ylbenzonitrile?
The canonical SMILES for 4-[4-[2-(8-methylsulfonyl-1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-3-morpholin-4-ylbenzonitrile is CS(=O)(=O)N1CCC2(CC1)CC(CCN1CCN(c3ccc(C#N)cc3N3CCOCC3)CC1)OC2=O.
What is the InChIKey of 4-[4-[2-(8-methylsulfonyl-1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-3-morpholin-4-ylbenzonitrile?
The InChIKey is BGSFSYDSQSORFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O5S/c1-37(33,34)31-8-5-26(6-9-31)19-22(36-25(26)32)4-7-28-10-12-29(13-11-28)23-3-2-21(20-27)18-24(23)30-14-16-35-17-15-30/h2-3,18,22H,4-17,19H2,1H3.
What are the key properties of 4-[4-[2-(8-methylsulfonyl-1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-3-morpholin-4-ylbenzonitrile?
4-[4-[2-(8-methylsulfonyl-1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-3-morpholin-4-ylbenzonitrile has a molecular weight of 531.68 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(8-methylsulfonyl-1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-3-morpholin-4-ylbenzonitrile is sourced from PubChem (CID 134522834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).