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

C25H38N4O5S — CID 134527742

IUPAC8-methylsulfonyl-3-[2-[4-(2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCS(=O)(=O)N1CCC2(CC1)CC(CCN1CCN(c3ccccc3N3CCOCC3)CC1)OC2=O
InChIInChI=1S/C25H38N4O5S/c1-35(31,32)29-10-7-25(8-11-29)20-21(34-24(25)30)6-9-26-12-14-27(15-13-26)22-4-2-3-5-23(22)28-16-18-33-19-17-28/h2-5,21H,6-20H2,1H3
InChIKeyMNJRLSABCLEYOG-UHFFFAOYSA-N
MW506.67 g/mol
LogP1.39
Rot. Bonds6

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

8-methylsulfonyl-3-[2-[4-(2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 134527742) has the molecular formula C25H38N4O5S and a molecular weight of 506.67 g/mol. Its IUPAC name is 8-methylsulfonyl-3-[2-[4-(2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-methylsulfonyl-3-[2-[4-(2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID134527742
Molecular FormulaC25H38N4O5S
Molecular Weight506.67 g/mol
Exact Mass506.26
IUPAC Name8-methylsulfonyl-3-[2-[4-(2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCS(=O)(=O)N1CCC2(CC1)CC(CCN1CCN(c3ccccc3N3CCOCC3)CC1)OC2=O
InChIInChI=1S/C25H38N4O5S/c1-35(31,32)29-10-7-25(8-11-29)20-21(34-24(25)30)6-9-26-12-14-27(15-13-26)22-4-2-3-5-23(22)28-16-18-33-19-17-28/h2-5,21H,6-20H2,1H3
InChIKeyMNJRLSABCLEYOG-UHFFFAOYSA-N
XLogP1.39
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-methylsulfonyl-3-[2-[4-(2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-methylsulfonyl-3-[2-[4-(2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 134527742) is 8-methylsulfonyl-3-[2-[4-(2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-methylsulfonyl-3-[2-[4-(2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-methylsulfonyl-3-[2-[4-(2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one is CS(=O)(=O)N1CCC2(CC1)CC(CCN1CCN(c3ccccc3N3CCOCC3)CC1)OC2=O.
What is the InChIKey of 8-methylsulfonyl-3-[2-[4-(2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is MNJRLSABCLEYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O5S/c1-35(31,32)29-10-7-25(8-11-29)20-21(34-24(25)30)6-9-26-12-14-27(15-13-26)22-4-2-3-5-23(22)28-16-18-33-19-17-28/h2-5,21H,6-20H2,1H3.
What are the key properties of 8-methylsulfonyl-3-[2-[4-(2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
8-methylsulfonyl-3-[2-[4-(2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 506.67 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfonyl-3-[2-[4-(2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 134527742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).