4-[(4S)-4-piperidin-1-yl-1-sulfanylidene-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-2-yl]benzonitrile

C30H36N4S — CID 92501698

IUPAC4-[(4S)-4-piperidin-1-yl-1-sulfanylidene-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-2-yl]benzonitrile
SMILESCc1cc(C)c(/N=C2\[C@@H](N3CCCCC3)C3(CCCCC3)C(=S)N2c2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C30H36N4S/c1-21-18-22(2)26(23(3)19-21)32-28-27(33-16-8-5-9-17-33)30(14-6-4-7-15-30)29(35)34(28)25-12-10-24(20-31)11-13-25/h10-13,18-19,27H,4-9,14-17H2,1-3H3/b32-28+/t27-/m1/s1
InChIKeyGCGJBBPOAFDJBO-WABZQMDPSA-N
MW484.71 g/mol
LogP7.17
Rot. Bonds3

About 4-[(4S)-4-piperidin-1-yl-1-sulfanylidene-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-2-yl]benzonitrile

4-[(4S)-4-piperidin-1-yl-1-sulfanylidene-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-2-yl]benzonitrile (PubChem CID 92501698) has the molecular formula C30H36N4S and a molecular weight of 484.71 g/mol. Its IUPAC name is 4-[(4S)-4-piperidin-1-yl-1-sulfanylidene-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4S)-4-piperidin-1-yl-1-sulfanylidene-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-2-yl]benzonitrile
PubChem CID92501698
Molecular FormulaC30H36N4S
Molecular Weight484.71 g/mol
Exact Mass484.27
IUPAC Name4-[(4S)-4-piperidin-1-yl-1-sulfanylidene-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-2-yl]benzonitrile
SMILESCc1cc(C)c(/N=C2\[C@@H](N3CCCCC3)C3(CCCCC3)C(=S)N2c2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C30H36N4S/c1-21-18-22(2)26(23(3)19-21)32-28-27(33-16-8-5-9-17-33)30(14-6-4-7-15-30)29(35)34(28)25-12-10-24(20-31)11-13-25/h10-13,18-19,27H,4-9,14-17H2,1-3H3/b32-28+/t27-/m1/s1
InChIKeyGCGJBBPOAFDJBO-WABZQMDPSA-N
XLogP7.17
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-piperidin-1-yl-1-sulfanylidene-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-2-yl]benzonitrile?
The IUPAC name of 4-[(4S)-4-piperidin-1-yl-1-sulfanylidene-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-2-yl]benzonitrile (CID 92501698) is 4-[(4S)-4-piperidin-1-yl-1-sulfanylidene-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-2-yl]benzonitrile.
What is the SMILES notation for 4-[(4S)-4-piperidin-1-yl-1-sulfanylidene-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-2-yl]benzonitrile?
The canonical SMILES for 4-[(4S)-4-piperidin-1-yl-1-sulfanylidene-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-2-yl]benzonitrile is Cc1cc(C)c(/N=C2\[C@@H](N3CCCCC3)C3(CCCCC3)C(=S)N2c2ccc(C#N)cc2)c(C)c1.
What is the InChIKey of 4-[(4S)-4-piperidin-1-yl-1-sulfanylidene-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-2-yl]benzonitrile?
The InChIKey is GCGJBBPOAFDJBO-WABZQMDPSA-N. The full InChI is InChI=1S/C30H36N4S/c1-21-18-22(2)26(23(3)19-21)32-28-27(33-16-8-5-9-17-33)30(14-6-4-7-15-30)29(35)34(28)25-12-10-24(20-31)11-13-25/h10-13,18-19,27H,4-9,14-17H2,1-3H3/b32-28+/t27-/m1/s1.
What are the key properties of 4-[(4S)-4-piperidin-1-yl-1-sulfanylidene-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-2-yl]benzonitrile?
4-[(4S)-4-piperidin-1-yl-1-sulfanylidene-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-2-yl]benzonitrile has a molecular weight of 484.71 g/mol, XLogP of 7.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-piperidin-1-yl-1-sulfanylidene-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-2-yl]benzonitrile is sourced from PubChem (CID 92501698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).