N-(3-cyclohexylsulfanylpropyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide

C27H39N3O2S — CID 67376537

IUPACN-(3-cyclohexylsulfanylpropyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide
SMILESCc1ccccc1-c1nc(CC2(C(=O)NCCCSC3CCCCC3)CCCNC2)c(C)o1
InChIInChI=1S/C27H39N3O2S/c1-20-10-6-7-13-23(20)25-30-24(21(2)32-25)18-27(14-8-15-28-19-27)26(31)29-16-9-17-33-22-11-4-3-5-12-22/h6-7,10,13,22,28H,3-5,8-9,11-12,14-19H2,1-2H3,(H,29,31)
InChIKeyYGXKECVAYFLJBB-UHFFFAOYSA-N
MW469.70 g/mol
LogP5.44
Rot. Bonds9

About N-(3-cyclohexylsulfanylpropyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide

N-(3-cyclohexylsulfanylpropyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide (PubChem CID 67376537) has the molecular formula C27H39N3O2S and a molecular weight of 469.70 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyclohexylsulfanylpropyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide
PubChem CID67376537
Molecular FormulaC27H39N3O2S
Molecular Weight469.70 g/mol
Exact Mass469.28
IUPAC NameN-(3-cyclohexylsulfanylpropyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide
SMILESCc1ccccc1-c1nc(CC2(C(=O)NCCCSC3CCCCC3)CCCNC2)c(C)o1
InChIInChI=1S/C27H39N3O2S/c1-20-10-6-7-13-23(20)25-30-24(21(2)32-25)18-27(14-8-15-28-19-27)26(31)29-16-9-17-33-22-11-4-3-5-12-22/h6-7,10,13,22,28H,3-5,8-9,11-12,14-19H2,1-2H3,(H,29,31)
InChIKeyYGXKECVAYFLJBB-UHFFFAOYSA-N
XLogP5.44
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.70
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylsulfanylpropyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide (CID 67376537) is N-(3-cyclohexylsulfanylpropyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide is Cc1ccccc1-c1nc(CC2(C(=O)NCCCSC3CCCCC3)CCCNC2)c(C)o1.
What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide?
The InChIKey is YGXKECVAYFLJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O2S/c1-20-10-6-7-13-23(20)25-30-24(21(2)32-25)18-27(14-8-15-28-19-27)26(31)29-16-9-17-33-22-11-4-3-5-12-22/h6-7,10,13,22,28H,3-5,8-9,11-12,14-19H2,1-2H3,(H,29,31).
What are the key properties of N-(3-cyclohexylsulfanylpropyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide?
N-(3-cyclohexylsulfanylpropyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide has a molecular weight of 469.70 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylsulfanylpropyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 67376537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).