3-(4-chlorophenyl)-N-cyclohexyl-3-(oxan-4-yl)propanamide;2-ethyl-1-propylsulfanylpiperazine

C29H48ClN3O2S — CID 144921246

IUPAC3-(4-chlorophenyl)-N-cyclohexyl-3-(oxan-4-yl)propanamide;2-ethyl-1-propylsulfanylpiperazine
SMILESCCCSN1CCNCC1CC.O=C(CC(c1ccc(Cl)cc1)C1CCOCC1)NC1CCCCC1
InChIInChI=1S/C20H28ClNO2.C9H20N2S/c21-17-8-6-15(7-9-17)19(16-10-12-24-13-11-16)14-20(23)22-18-4-2-1-3-5-18;1-3-7-12-11-6-5-10-8-9(11)4-2/h6-9,16,18-19H,1-5,10-14H2,(H,22,23);9-10H,3-8H2,1-2H3
InChIKeyJOCGPVCFOUTMRN-UHFFFAOYSA-N
MW538.24 g/mol
LogP6.42
Rot. Bonds9

About 3-(4-chlorophenyl)-N-cyclohexyl-3-(oxan-4-yl)propanamide;2-ethyl-1-propylsulfanylpiperazine

3-(4-chlorophenyl)-N-cyclohexyl-3-(oxan-4-yl)propanamide;2-ethyl-1-propylsulfanylpiperazine (PubChem CID 144921246) has the molecular formula C29H48ClN3O2S and a molecular weight of 538.24 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-cyclohexyl-3-(oxan-4-yl)propanamide;2-ethyl-1-propylsulfanylpiperazine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-cyclohexyl-3-(oxan-4-yl)propanamide;2-ethyl-1-propylsulfanylpiperazine
PubChem CID144921246
Molecular FormulaC29H48ClN3O2S
Molecular Weight538.24 g/mol
Exact Mass537.32
IUPAC Name3-(4-chlorophenyl)-N-cyclohexyl-3-(oxan-4-yl)propanamide;2-ethyl-1-propylsulfanylpiperazine
SMILESCCCSN1CCNCC1CC.O=C(CC(c1ccc(Cl)cc1)C1CCOCC1)NC1CCCCC1
InChIInChI=1S/C20H28ClNO2.C9H20N2S/c21-17-8-6-15(7-9-17)19(16-10-12-24-13-11-16)14-20(23)22-18-4-2-1-3-5-18;1-3-7-12-11-6-5-10-8-9(11)4-2/h6-9,16,18-19H,1-5,10-14H2,(H,22,23);9-10H,3-8H2,1-2H3
InChIKeyJOCGPVCFOUTMRN-UHFFFAOYSA-N
XLogP6.42
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.24
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide
CID 138547249
3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide
CID 138547319
3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane
CID 144917380
2-(4-chlorophenyl)-N-cyclohexyl-2-pyrrolidin-1-ylacetamide
CID 4177946
2-(4-chlorophenyl)sulfanyl-N-piperidin-3-ylacetamide
CID 119427074
2-(4-chlorophenyl)sulfanyl-N-cyclododecylacetamide
CID 19203546
3-cyclohexyl-3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]phenyl]propanamide
CID 138547286
3-(4-chlorophenyl)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-N-[5-fluoro-4-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide
CID 138547285
(2R)-2-(4-chlorophenyl)-N-cyclohexyl-2-(4-methylpiperidin-1-yl)acetamide
CID 94778986
5,5-dichloro-3-(4-chlorophenyl)-N-cyclohexylpent-4-enamide
CID 139938077
2-(4-chlorophenyl)-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide
CID 126834660
[(2R)-1-propylsulfanylpiperazin-2-yl]methanol
CID 138547200

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-cyclohexyl-3-(oxan-4-yl)propanamide;2-ethyl-1-propylsulfanylpiperazine?
The IUPAC name of 3-(4-chlorophenyl)-N-cyclohexyl-3-(oxan-4-yl)propanamide;2-ethyl-1-propylsulfanylpiperazine (CID 144921246) is 3-(4-chlorophenyl)-N-cyclohexyl-3-(oxan-4-yl)propanamide;2-ethyl-1-propylsulfanylpiperazine.
What is the SMILES notation for 3-(4-chlorophenyl)-N-cyclohexyl-3-(oxan-4-yl)propanamide;2-ethyl-1-propylsulfanylpiperazine?
The canonical SMILES for 3-(4-chlorophenyl)-N-cyclohexyl-3-(oxan-4-yl)propanamide;2-ethyl-1-propylsulfanylpiperazine is CCCSN1CCNCC1CC.O=C(CC(c1ccc(Cl)cc1)C1CCOCC1)NC1CCCCC1.
What is the InChIKey of 3-(4-chlorophenyl)-N-cyclohexyl-3-(oxan-4-yl)propanamide;2-ethyl-1-propylsulfanylpiperazine?
The InChIKey is JOCGPVCFOUTMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO2.C9H20N2S/c21-17-8-6-15(7-9-17)19(16-10-12-24-13-11-16)14-20(23)22-18-4-2-1-3-5-18;1-3-7-12-11-6-5-10-8-9(11)4-2/h6-9,16,18-19H,1-5,10-14H2,(H,22,23);9-10H,3-8H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-N-cyclohexyl-3-(oxan-4-yl)propanamide;2-ethyl-1-propylsulfanylpiperazine?
3-(4-chlorophenyl)-N-cyclohexyl-3-(oxan-4-yl)propanamide;2-ethyl-1-propylsulfanylpiperazine has a molecular weight of 538.24 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-cyclohexyl-3-(oxan-4-yl)propanamide;2-ethyl-1-propylsulfanylpiperazine is sourced from PubChem (CID 144921246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).