1-(3-oxopropyl)-N-[3-[4-(propylideneamino)-3-sulfanylphenyl]propyl]cyclohexane-1-carboxamide

C22H32N2O2S — CID 142939760

IUPAC1-(3-oxopropyl)-N-[3-[4-(propylideneamino)-3-sulfanylphenyl]propyl]cyclohexane-1-carboxamide
SMILESCC/C=N/c1ccc(CCCNC(=O)C2(CCC=O)CCCCC2)cc1S
InChIInChI=1S/C22H32N2O2S/c1-2-14-23-19-10-9-18(17-20(19)27)8-6-15-24-21(26)22(13-7-16-25)11-4-3-5-12-22/h9-10,14,16-17,27H,2-8,11-13,15H2,1H3,(H,24,26)/b23-14+
InChIKeyWVGIWJXGZIWSKJ-OEAKJJBVSA-N
MW388.58 g/mol
LogP5.07
Rot. Bonds10

About 1-(3-oxopropyl)-N-[3-[4-(propylideneamino)-3-sulfanylphenyl]propyl]cyclohexane-1-carboxamide

1-(3-oxopropyl)-N-[3-[4-(propylideneamino)-3-sulfanylphenyl]propyl]cyclohexane-1-carboxamide (PubChem CID 142939760) has the molecular formula C22H32N2O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is 1-(3-oxopropyl)-N-[3-[4-(propylideneamino)-3-sulfanylphenyl]propyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(3-oxopropyl)-N-[3-[4-(propylideneamino)-3-sulfanylphenyl]propyl]cyclohexane-1-carboxamide
PubChem CID142939760
Molecular FormulaC22H32N2O2S
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC Name1-(3-oxopropyl)-N-[3-[4-(propylideneamino)-3-sulfanylphenyl]propyl]cyclohexane-1-carboxamide
SMILESCC/C=N/c1ccc(CCCNC(=O)C2(CCC=O)CCCCC2)cc1S
InChIInChI=1S/C22H32N2O2S/c1-2-14-23-19-10-9-18(17-20(19)27)8-6-15-24-21(26)22(13-7-16-25)11-4-3-5-12-22/h9-10,14,16-17,27H,2-8,11-13,15H2,1H3,(H,24,26)/b23-14+
InChIKeyWVGIWJXGZIWSKJ-OEAKJJBVSA-N
XLogP5.07
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-oxopropyl)-N-[3-[4-(propylideneamino)-3-sulfanylphenyl]propyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-(3-oxopropyl)-N-[3-[4-(propylideneamino)-3-sulfanylphenyl]propyl]cyclohexane-1-carboxamide (CID 142939760) is 1-(3-oxopropyl)-N-[3-[4-(propylideneamino)-3-sulfanylphenyl]propyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(3-oxopropyl)-N-[3-[4-(propylideneamino)-3-sulfanylphenyl]propyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-(3-oxopropyl)-N-[3-[4-(propylideneamino)-3-sulfanylphenyl]propyl]cyclohexane-1-carboxamide is CC/C=N/c1ccc(CCCNC(=O)C2(CCC=O)CCCCC2)cc1S.
What is the InChIKey of 1-(3-oxopropyl)-N-[3-[4-(propylideneamino)-3-sulfanylphenyl]propyl]cyclohexane-1-carboxamide?
The InChIKey is WVGIWJXGZIWSKJ-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H32N2O2S/c1-2-14-23-19-10-9-18(17-20(19)27)8-6-15-24-21(26)22(13-7-16-25)11-4-3-5-12-22/h9-10,14,16-17,27H,2-8,11-13,15H2,1H3,(H,24,26)/b23-14+.
What are the key properties of 1-(3-oxopropyl)-N-[3-[4-(propylideneamino)-3-sulfanylphenyl]propyl]cyclohexane-1-carboxamide?
1-(3-oxopropyl)-N-[3-[4-(propylideneamino)-3-sulfanylphenyl]propyl]cyclohexane-1-carboxamide has a molecular weight of 388.58 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxopropyl)-N-[3-[4-(propylideneamino)-3-sulfanylphenyl]propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142939760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).