1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea

C24H29N3O2S — CID 86888037

IUPAC1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea
SMILESCSc1ccc(/C=C/C(=O)N2CCCC(CNC(=O)Nc3ccc(C)cc3)C2)cc1
InChIInChI=1S/C24H29N3O2S/c1-18-5-10-21(11-6-18)26-24(29)25-16-20-4-3-15-27(17-20)23(28)14-9-19-7-12-22(30-2)13-8-19/h5-14,20H,3-4,15-17H2,1-2H3,(H2,25,26,29)/b14-9+
InChIKeyFKNIXRQTJZLJAF-NTEUORMPSA-N
MW423.58 g/mol
LogP4.79
Rot. Bonds6

About 1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea

1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea (PubChem CID 86888037) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea
PubChem CID86888037
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea
SMILESCSc1ccc(/C=C/C(=O)N2CCCC(CNC(=O)Nc3ccc(C)cc3)C2)cc1
InChIInChI=1S/C24H29N3O2S/c1-18-5-10-21(11-6-18)26-24(29)25-16-20-4-3-15-27(17-20)23(28)14-9-19-7-12-22(30-2)13-8-19/h5-14,20H,3-4,15-17H2,1-2H3,(H2,25,26,29)/b14-9+
InChIKeyFKNIXRQTJZLJAF-NTEUORMPSA-N
XLogP4.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371
1-(4-methylphenyl)-3-[[1-(piperidine-4-carbonyl)piperidin-3-yl]methyl]urea
CID 119310828
1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea
CID 52513508
1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride
CID 119761762
1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 56509303
1-(4-methylphenyl)-3-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea
CID 52523350
1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride
CID 119310819
1-[[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
CID 51134750
1-[[1-[5-(4-methoxyphenyl)-5-oxopentanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
CID 56508782
1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
CID 52871794
N-[[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 76879503
3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 61182833

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea (CID 86888037) is 1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea is CSc1ccc(/C=C/C(=O)N2CCCC(CNC(=O)Nc3ccc(C)cc3)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea?
The InChIKey is FKNIXRQTJZLJAF-NTEUORMPSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-18-5-10-21(11-6-18)26-24(29)25-16-20-4-3-15-27(17-20)23(28)14-9-19-7-12-22(30-2)13-8-19/h5-14,20H,3-4,15-17H2,1-2H3,(H2,25,26,29)/b14-9+.
What are the key properties of 1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea?
1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea has a molecular weight of 423.58 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea is sourced from PubChem (CID 86888037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).