(1Z)-1-ethylidene-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decane

C28H43N3O4S — CID 142354525

IUPAC(1Z)-1-ethylidene-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decane
SMILESC/C=C1\OC(CCN2CCN(c3ccc(C)cc3)CC2)CC12CCN(S(=O)(=O)C1CCOCC1)CC2
InChIInChI=1S/C28H43N3O4S/c1-3-27-28(11-14-31(15-12-28)36(32,33)26-9-20-34-21-10-26)22-25(35-27)8-13-29-16-18-30(19-17-29)24-6-4-23(2)5-7-24/h3-7,25-26H,8-22H2,1-2H3/b27-3-
InChIKeyGXDIICCXIBBZPI-MWCIZMGKSA-N
MW517.74 g/mol
LogP3.79
Rot. Bonds6

About (1Z)-1-ethylidene-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decane

(1Z)-1-ethylidene-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decane (PubChem CID 142354525) has the molecular formula C28H43N3O4S and a molecular weight of 517.74 g/mol. Its IUPAC name is (1Z)-1-ethylidene-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(1Z)-1-ethylidene-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decane
PubChem CID142354525
Molecular FormulaC28H43N3O4S
Molecular Weight517.74 g/mol
Exact Mass517.30
IUPAC Name(1Z)-1-ethylidene-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decane
SMILESC/C=C1\OC(CCN2CCN(c3ccc(C)cc3)CC2)CC12CCN(S(=O)(=O)C1CCOCC1)CC2
InChIInChI=1S/C28H43N3O4S/c1-3-27-28(11-14-31(15-12-28)36(32,33)26-9-20-34-21-10-26)22-25(35-27)8-13-29-16-18-30(19-17-29)24-6-4-23(2)5-7-24/h3-7,25-26H,8-22H2,1-2H3/b27-3-
InChIKeyGXDIICCXIBBZPI-MWCIZMGKSA-N
XLogP3.79
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.74
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-ethylidene-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (1Z)-1-ethylidene-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decane (CID 142354525) is (1Z)-1-ethylidene-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (1Z)-1-ethylidene-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (1Z)-1-ethylidene-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decane is C/C=C1\OC(CCN2CCN(c3ccc(C)cc3)CC2)CC12CCN(S(=O)(=O)C1CCOCC1)CC2.
What is the InChIKey of (1Z)-1-ethylidene-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decane?
The InChIKey is GXDIICCXIBBZPI-MWCIZMGKSA-N. The full InChI is InChI=1S/C28H43N3O4S/c1-3-27-28(11-14-31(15-12-28)36(32,33)26-9-20-34-21-10-26)22-25(35-27)8-13-29-16-18-30(19-17-29)24-6-4-23(2)5-7-24/h3-7,25-26H,8-22H2,1-2H3/b27-3-.
What are the key properties of (1Z)-1-ethylidene-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decane?
(1Z)-1-ethylidene-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decane has a molecular weight of 517.74 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-ethylidene-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 142354525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).