4-(2,5-dimethylphenoxy)-N-[1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-yl]butanamide

C23H32N2O2S — CID 142458003

IUPAC4-(2,5-dimethylphenoxy)-N-[1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-yl]butanamide
SMILESC=C/C=C(\C=C)SN1CCC(NC(=O)CCCOc2cc(C)ccc2C)CC1
InChIInChI=1S/C23H32N2O2S/c1-5-8-21(6-2)28-25-14-12-20(13-15-25)24-23(26)9-7-16-27-22-17-18(3)10-11-19(22)4/h5-6,8,10-11,17,20H,1-2,7,9,12-16H2,3-4H3,(H,24,26)/b21-8+
InChIKeyXJVRSHLUPHOHSP-ODCIPOBUSA-N
MW400.59 g/mol
LogP4.95
Rot. Bonds10

About 4-(2,5-dimethylphenoxy)-N-[1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-yl]butanamide

4-(2,5-dimethylphenoxy)-N-[1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-yl]butanamide (PubChem CID 142458003) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is 4-(2,5-dimethylphenoxy)-N-[1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-yl]butanamide.

Molecular Properties

Compound Name4-(2,5-dimethylphenoxy)-N-[1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-yl]butanamide
PubChem CID142458003
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC Name4-(2,5-dimethylphenoxy)-N-[1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-yl]butanamide
SMILESC=C/C=C(\C=C)SN1CCC(NC(=O)CCCOc2cc(C)ccc2C)CC1
InChIInChI=1S/C23H32N2O2S/c1-5-8-21(6-2)28-25-14-12-20(13-15-25)24-23(26)9-7-16-27-22-17-18(3)10-11-19(22)4/h5-6,8,10-11,17,20H,1-2,7,9,12-16H2,3-4H3,(H,24,26)/b21-8+
InChIKeyXJVRSHLUPHOHSP-ODCIPOBUSA-N
XLogP4.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,5-dimethylphenoxy)-N-[1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-yl]butanamide with MolForge

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Related Compounds

5-(2,5-dimethylphenoxy)-N-[1-(furan-3-carbonyl)piperidin-4-yl]pentanamide
CID 47882723
[4-[4-[4-(2,5-dimethylphenoxy)butanoylamino]piperidin-1-yl]sulfonylphenyl]methanesulfinic acid
CID 174927251
N-cyclopentyl-2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]acetamide
CID 78786673
N-[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-4-yl]-4-(2-methylphenoxy)butanamide
CID 108553731
N-(1-acetylpiperidin-4-yl)-4-(2-methylphenoxy)butanamide
CID 108561273
5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide
CID 94808949
N-cyclopropyl-2-(2,5-dimethylphenoxy)acetamide
CID 4113350
cis-(1R,3S)-3-[3-(2,5-dimethylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120678903
cis-(1S,3R)-3-[3-(2,5-dimethylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120676845
methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate
CID 108561101
N-(cyclobutylmethyl)-5-(2,5-dimethylphenoxy)pentanamide
CID 47723201
3-(2,5-dimethylphenoxy)-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide
CID 71893149

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenoxy)-N-[1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-yl]butanamide?
The IUPAC name of 4-(2,5-dimethylphenoxy)-N-[1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-yl]butanamide (CID 142458003) is 4-(2,5-dimethylphenoxy)-N-[1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-yl]butanamide.
What is the SMILES notation for 4-(2,5-dimethylphenoxy)-N-[1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-yl]butanamide?
The canonical SMILES for 4-(2,5-dimethylphenoxy)-N-[1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-yl]butanamide is C=C/C=C(\C=C)SN1CCC(NC(=O)CCCOc2cc(C)ccc2C)CC1.
What is the InChIKey of 4-(2,5-dimethylphenoxy)-N-[1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-yl]butanamide?
The InChIKey is XJVRSHLUPHOHSP-ODCIPOBUSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-5-8-21(6-2)28-25-14-12-20(13-15-25)24-23(26)9-7-16-27-22-17-18(3)10-11-19(22)4/h5-6,8,10-11,17,20H,1-2,7,9,12-16H2,3-4H3,(H,24,26)/b21-8+.
What are the key properties of 4-(2,5-dimethylphenoxy)-N-[1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-yl]butanamide?
4-(2,5-dimethylphenoxy)-N-[1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-yl]butanamide has a molecular weight of 400.59 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenoxy)-N-[1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-yl]butanamide is sourced from PubChem (CID 142458003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).