1-[(Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-3-carboxylic acid

C22H22ClNO3S — CID 174216151

IUPAC1-[(Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)/C(=C/c2cccc(Cl)c2)CSc2ccccc2)C1
InChIInChI=1S/C22H22ClNO3S/c23-19-8-4-6-16(13-19)12-18(15-28-20-9-2-1-3-10-20)21(25)24-11-5-7-17(14-24)22(26)27/h1-4,6,8-10,12-13,17H,5,7,11,14-15H2,(H,26,27)/b18-12+
InChIKeyCBFNAQKAAGEJTD-LDADJPATSA-N
MW415.94 g/mol
LogP4.84
Rot. Bonds6

About 1-[(Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-3-carboxylic acid

1-[(Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 174216151) has the molecular formula C22H22ClNO3S and a molecular weight of 415.94 g/mol. Its IUPAC name is 1-[(Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-3-carboxylic acid
PubChem CID174216151
Molecular FormulaC22H22ClNO3S
Molecular Weight415.94 g/mol
Exact Mass415.10
IUPAC Name1-[(Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)/C(=C/c2cccc(Cl)c2)CSc2ccccc2)C1
InChIInChI=1S/C22H22ClNO3S/c23-19-8-4-6-16(13-19)12-18(15-28-20-9-2-1-3-10-20)21(25)24-11-5-7-17(14-24)22(26)27/h1-4,6,8-10,12-13,17H,5,7,11,14-15H2,(H,26,27)/b18-12+
InChIKeyCBFNAQKAAGEJTD-LDADJPATSA-N
XLogP4.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81127577
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
2-[(E)-2-(3-chlorophenyl)-1-piperidin-1-ylethenyl]sulfanylacetic acid
CID 125180547
(3R)-1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylic acid
CID 92659285
(3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 119173833
1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120534178
1-[1-(3-chlorophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 119167682
(3R)-1-(3-amino-3-phenylpropanoyl)piperidine-3-carboxylic acid
CID 81120276
1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 119167690
1-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-phenylsulfanylethanone
CID 75838690
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
(3R)-1-(naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 7131658

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-3-carboxylic acid (CID 174216151) is 1-[(Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)/C(=C/c2cccc(Cl)c2)CSc2ccccc2)C1.
What is the InChIKey of 1-[(Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-3-carboxylic acid?
The InChIKey is CBFNAQKAAGEJTD-LDADJPATSA-N. The full InChI is InChI=1S/C22H22ClNO3S/c23-19-8-4-6-16(13-19)12-18(15-28-20-9-2-1-3-10-20)21(25)24-11-5-7-17(14-24)22(26)27/h1-4,6,8-10,12-13,17H,5,7,11,14-15H2,(H,26,27)/b18-12+.
What are the key properties of 1-[(Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-3-carboxylic acid?
1-[(Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 415.94 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-(3-chlorophenyl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 174216151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).