8-(furan-2-ylsulfonyl)-3-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C25H35N3O5S — CID 134534951

IUPAC8-(furan-2-ylsulfonyl)-3-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCC1C=CC(N2CCN(CCC3CC4(CCN(S(=O)(=O)c5ccco5)CC4)C(=O)O3)CC2)=CC1
InChIInChI=1S/C25H35N3O5S/c1-20-4-6-21(7-5-20)27-16-14-26(15-17-27)11-8-22-19-25(24(29)33-22)9-12-28(13-10-25)34(30,31)23-3-2-18-32-23/h2-4,6-7,18,20,22H,5,8-17,19H2,1H3
InChIKeyIVUMDYBBFIYZSD-UHFFFAOYSA-N
MW489.64 g/mol
LogP2.85
Rot. Bonds6

About 8-(furan-2-ylsulfonyl)-3-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one

8-(furan-2-ylsulfonyl)-3-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 134534951) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is 8-(furan-2-ylsulfonyl)-3-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(furan-2-ylsulfonyl)-3-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID134534951
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name8-(furan-2-ylsulfonyl)-3-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCC1C=CC(N2CCN(CCC3CC4(CCN(S(=O)(=O)c5ccco5)CC4)C(=O)O3)CC2)=CC1
InChIInChI=1S/C25H35N3O5S/c1-20-4-6-21(7-5-20)27-16-14-26(15-17-27)11-8-22-19-25(24(29)33-22)9-12-28(13-10-25)34(30,31)23-3-2-18-32-23/h2-4,6-7,18,20,22H,5,8-17,19H2,1H3
InChIKeyIVUMDYBBFIYZSD-UHFFFAOYSA-N
XLogP2.85
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-ylsulfonyl)-3-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-(furan-2-ylsulfonyl)-3-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 134534951) is 8-(furan-2-ylsulfonyl)-3-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(furan-2-ylsulfonyl)-3-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(furan-2-ylsulfonyl)-3-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one is CC1C=CC(N2CCN(CCC3CC4(CCN(S(=O)(=O)c5ccco5)CC4)C(=O)O3)CC2)=CC1.
What is the InChIKey of 8-(furan-2-ylsulfonyl)-3-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is IVUMDYBBFIYZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-20-4-6-21(7-5-20)27-16-14-26(15-17-27)11-8-22-19-25(24(29)33-22)9-12-28(13-10-25)34(30,31)23-3-2-18-32-23/h2-4,6-7,18,20,22H,5,8-17,19H2,1H3.
What are the key properties of 8-(furan-2-ylsulfonyl)-3-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
8-(furan-2-ylsulfonyl)-3-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 489.64 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-ylsulfonyl)-3-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 134534951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).