tert-butyl 3-[1-[3-[4-(propylideneamino)-3-sulfanylphenyl]propylcarbamoyl]cyclohexyl]propanoate

C26H40N2O3S — CID 142939761

IUPACtert-butyl 3-[1-[3-[4-(propylideneamino)-3-sulfanylphenyl]propylcarbamoyl]cyclohexyl]propanoate
SMILESCC/C=N/c1ccc(CCCNC(=O)C2(CCC(=O)OC(C)(C)C)CCCCC2)cc1S
InChIInChI=1S/C26H40N2O3S/c1-5-17-27-21-12-11-20(19-22(21)32)10-9-18-28-24(30)26(14-7-6-8-15-26)16-13-23(29)31-25(2,3)4/h11-12,17,19,32H,5-10,13-16,18H2,1-4H3,(H,28,30)/b27-17+
InChIKeyXWQHZSCQMZLQHR-WPWMEQJKSA-N
MW460.68 g/mol
LogP6.21
Rot. Bonds10

About tert-butyl 3-[1-[3-[4-(propylideneamino)-3-sulfanylphenyl]propylcarbamoyl]cyclohexyl]propanoate

tert-butyl 3-[1-[3-[4-(propylideneamino)-3-sulfanylphenyl]propylcarbamoyl]cyclohexyl]propanoate (PubChem CID 142939761) has the molecular formula C26H40N2O3S and a molecular weight of 460.68 g/mol. Its IUPAC name is tert-butyl 3-[1-[3-[4-(propylideneamino)-3-sulfanylphenyl]propylcarbamoyl]cyclohexyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[1-[3-[4-(propylideneamino)-3-sulfanylphenyl]propylcarbamoyl]cyclohexyl]propanoate
PubChem CID142939761
Molecular FormulaC26H40N2O3S
Molecular Weight460.68 g/mol
Exact Mass460.28
IUPAC Nametert-butyl 3-[1-[3-[4-(propylideneamino)-3-sulfanylphenyl]propylcarbamoyl]cyclohexyl]propanoate
SMILESCC/C=N/c1ccc(CCCNC(=O)C2(CCC(=O)OC(C)(C)C)CCCCC2)cc1S
InChIInChI=1S/C26H40N2O3S/c1-5-17-27-21-12-11-20(19-22(21)32)10-9-18-28-24(30)26(14-7-6-8-15-26)16-13-23(29)31-25(2,3)4/h11-12,17,19,32H,5-10,13-16,18H2,1-4H3,(H,28,30)/b27-17+
InChIKeyXWQHZSCQMZLQHR-WPWMEQJKSA-N
XLogP6.21
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide;formamide
CID 142939758
1-(3-oxopropyl)-N-[3-[4-(propylideneamino)-3-sulfanylphenyl]propyl]cyclohexane-1-carboxamide
CID 142939760
N-[3-[4-(ethylideneamino)-3-sulfanylphenyl]propyl]-1-propylcyclohexane-1-carboxamide
CID 142939759

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[3-[4-(propylideneamino)-3-sulfanylphenyl]propylcarbamoyl]cyclohexyl]propanoate?
The IUPAC name of tert-butyl 3-[1-[3-[4-(propylideneamino)-3-sulfanylphenyl]propylcarbamoyl]cyclohexyl]propanoate (CID 142939761) is tert-butyl 3-[1-[3-[4-(propylideneamino)-3-sulfanylphenyl]propylcarbamoyl]cyclohexyl]propanoate.
What is the SMILES notation for tert-butyl 3-[1-[3-[4-(propylideneamino)-3-sulfanylphenyl]propylcarbamoyl]cyclohexyl]propanoate?
The canonical SMILES for tert-butyl 3-[1-[3-[4-(propylideneamino)-3-sulfanylphenyl]propylcarbamoyl]cyclohexyl]propanoate is CC/C=N/c1ccc(CCCNC(=O)C2(CCC(=O)OC(C)(C)C)CCCCC2)cc1S.
What is the InChIKey of tert-butyl 3-[1-[3-[4-(propylideneamino)-3-sulfanylphenyl]propylcarbamoyl]cyclohexyl]propanoate?
The InChIKey is XWQHZSCQMZLQHR-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H40N2O3S/c1-5-17-27-21-12-11-20(19-22(21)32)10-9-18-28-24(30)26(14-7-6-8-15-26)16-13-23(29)31-25(2,3)4/h11-12,17,19,32H,5-10,13-16,18H2,1-4H3,(H,28,30)/b27-17+.
What are the key properties of tert-butyl 3-[1-[3-[4-(propylideneamino)-3-sulfanylphenyl]propylcarbamoyl]cyclohexyl]propanoate?
tert-butyl 3-[1-[3-[4-(propylideneamino)-3-sulfanylphenyl]propylcarbamoyl]cyclohexyl]propanoate has a molecular weight of 460.68 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[3-[4-(propylideneamino)-3-sulfanylphenyl]propylcarbamoyl]cyclohexyl]propanoate is sourced from PubChem (CID 142939761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).