ethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate

C33H40ClN3O3S — CID 139986525

IUPACethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc(CC2CCN(CCCN(C(=O)Nc3ccc(Cl)cc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C33H40ClN3O3S/c1-2-40-32(38)19-24-41-31-15-9-26(10-16-31)25-27-17-22-36(23-18-27)20-6-21-37(30-7-4-3-5-8-30)33(39)35-29-13-11-28(34)12-14-29/h3-5,7-16,27H,2,6,17-25H2,1H3,(H,35,39)
InChIKeyAGWMNBNUKUJSIL-UHFFFAOYSA-N
MW594.22 g/mol
LogP7.77
Rot. Bonds13

About ethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate

ethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate (PubChem CID 139986525) has the molecular formula C33H40ClN3O3S and a molecular weight of 594.22 g/mol. Its IUPAC name is ethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate
PubChem CID139986525
Molecular FormulaC33H40ClN3O3S
Molecular Weight594.22 g/mol
Exact Mass593.25
IUPAC Nameethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc(CC2CCN(CCCN(C(=O)Nc3ccc(Cl)cc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C33H40ClN3O3S/c1-2-40-32(38)19-24-41-31-15-9-26(10-16-31)25-27-17-22-36(23-18-27)20-6-21-37(30-7-4-3-5-8-30)33(39)35-29-13-11-28(34)12-14-29/h3-5,7-16,27H,2,6,17-25H2,1H3,(H,35,39)
InChIKeyAGWMNBNUKUJSIL-UHFFFAOYSA-N
XLogP7.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.22
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate with MolForge

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Related Compounds

ethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate
CID 139986517
1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea
CID 3008344
3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea
CID 139986549
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride
CID 22676695
1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid
CID 139986504
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 22676663
ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride
CID 6461141
ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 162114410
ethyl 4-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]benzoate
CID 22198151
1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea
CID 42696418
ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500747
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate (CID 139986525) is ethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate is CCOC(=O)CCSc1ccc(CC2CCN(CCCN(C(=O)Nc3ccc(Cl)cc3)c3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate?
The InChIKey is AGWMNBNUKUJSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O3S/c1-2-40-32(38)19-24-41-31-15-9-26(10-16-31)25-27-17-22-36(23-18-27)20-6-21-37(30-7-4-3-5-8-30)33(39)35-29-13-11-28(34)12-14-29/h3-5,7-16,27H,2,6,17-25H2,1H3,(H,35,39).
What are the key properties of ethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate?
ethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate has a molecular weight of 594.22 g/mol, XLogP of 7.77, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 139986525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).