1-[3-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichlorophenyl]sulfanylphenyl]piperidine-3-carboxylic acid

C27H28Cl2N2O5S — CID 20765573

IUPAC1-[3-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichlorophenyl]sulfanylphenyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3cccc(N4CCCC(C(=O)O)C4)c3)c(Cl)c2Cl)CC1
InChIInChI=1S/C27H28Cl2N2O5S/c28-24-17(7-9-23(32)30-13-10-18(11-14-30)26(33)34)6-8-22(25(24)29)37-21-5-1-4-20(15-21)31-12-2-3-19(16-31)27(35)36/h1,4-9,15,18-19H,2-3,10-14,16H2,(H,33,34)(H,35,36)/b9-7+
InChIKeyMYACUATWWMSOGG-VQHVLOKHSA-N
MW563.50 g/mol
LogP5.78
Rot. Bonds7

About 1-[3-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichlorophenyl]sulfanylphenyl]piperidine-3-carboxylic acid

1-[3-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichlorophenyl]sulfanylphenyl]piperidine-3-carboxylic acid (PubChem CID 20765573) has the molecular formula C27H28Cl2N2O5S and a molecular weight of 563.50 g/mol. Its IUPAC name is 1-[3-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichlorophenyl]sulfanylphenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichlorophenyl]sulfanylphenyl]piperidine-3-carboxylic acid
PubChem CID20765573
Molecular FormulaC27H28Cl2N2O5S
Molecular Weight563.50 g/mol
Exact Mass562.11
IUPAC Name1-[3-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichlorophenyl]sulfanylphenyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3cccc(N4CCCC(C(=O)O)C4)c3)c(Cl)c2Cl)CC1
InChIInChI=1S/C27H28Cl2N2O5S/c28-24-17(7-9-23(32)30-13-10-18(11-14-30)26(33)34)6-8-22(25(24)29)37-21-5-1-4-20(15-21)31-12-2-3-19(16-31)27(35)36/h1,4-9,15,18-19H,2-3,10-14,16H2,(H,33,34)(H,35,36)/b9-7+
InChIKeyMYACUATWWMSOGG-VQHVLOKHSA-N
XLogP5.78
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.50
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2,3-dichloro-4-[3-oxo-3-[4-(trifluoromethylsulfanyl)piperazin-1-yl]prop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid
CID 163799972
1-[3-[2,3-dichloro-4-[(E)-3-[4-(2-ethoxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid
CID 20765554
1-[3-[2,3-dichloro-4-(3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl)phenyl]sulfanylphenyl]piperidine-4-carboxylic acid
CID 22498428
2-[4-[3-[2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperazin-1-yl]acetic acid
CID 20765588
1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid
CID 87973604
3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 70151403
(E)-3-[2,3-dichloro-4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 59006728
1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid
CID 87955818
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353
3-[2,3-dichloro-4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 69450712
1-[3-[5-[5-[3-[(3S)-3-carboxypiperidin-1-yl]phenyl]-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-3-carboxylic acid
CID 87973530
1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 141069304

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichlorophenyl]sulfanylphenyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichlorophenyl]sulfanylphenyl]piperidine-3-carboxylic acid (CID 20765573) is 1-[3-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichlorophenyl]sulfanylphenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichlorophenyl]sulfanylphenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichlorophenyl]sulfanylphenyl]piperidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3cccc(N4CCCC(C(=O)O)C4)c3)c(Cl)c2Cl)CC1.
What is the InChIKey of 1-[3-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichlorophenyl]sulfanylphenyl]piperidine-3-carboxylic acid?
The InChIKey is MYACUATWWMSOGG-VQHVLOKHSA-N. The full InChI is InChI=1S/C27H28Cl2N2O5S/c28-24-17(7-9-23(32)30-13-10-18(11-14-30)26(33)34)6-8-22(25(24)29)37-21-5-1-4-20(15-21)31-12-2-3-19(16-31)27(35)36/h1,4-9,15,18-19H,2-3,10-14,16H2,(H,33,34)(H,35,36)/b9-7+.
What are the key properties of 1-[3-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichlorophenyl]sulfanylphenyl]piperidine-3-carboxylic acid?
1-[3-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichlorophenyl]sulfanylphenyl]piperidine-3-carboxylic acid has a molecular weight of 563.50 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichlorophenyl]sulfanylphenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 20765573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).