(E)-3-[2,3-dichloro-4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one

C26H31Cl2N3O2S — CID 59006728

IUPAC(E)-3-[2,3-dichloro-4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESCCN1CCC(Nc2cccc(Sc3ccc(/C=C/C(=O)N4CCOCC4)c(Cl)c3Cl)c2)CC1
InChIInChI=1S/C26H31Cl2N3O2S/c1-2-30-12-10-20(11-13-30)29-21-4-3-5-22(18-21)34-23-8-6-19(25(27)26(23)28)7-9-24(32)31-14-16-33-17-15-31/h3-9,18,20,29H,2,10-17H2,1H3/b9-7+
InChIKeyXLBWCXVAXZQRRA-VQHVLOKHSA-N
MW520.53 g/mol
LogP5.91
Rot. Bonds7

About (E)-3-[2,3-dichloro-4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one

(E)-3-[2,3-dichloro-4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 59006728) has the molecular formula C26H31Cl2N3O2S and a molecular weight of 520.53 g/mol. Its IUPAC name is (E)-3-[2,3-dichloro-4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2,3-dichloro-4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID59006728
Molecular FormulaC26H31Cl2N3O2S
Molecular Weight520.53 g/mol
Exact Mass519.15
IUPAC Name(E)-3-[2,3-dichloro-4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESCCN1CCC(Nc2cccc(Sc3ccc(/C=C/C(=O)N4CCOCC4)c(Cl)c3Cl)c2)CC1
InChIInChI=1S/C26H31Cl2N3O2S/c1-2-30-12-10-20(11-13-30)29-21-4-3-5-22(18-21)34-23-8-6-19(25(27)26(23)28)7-9-24(32)31-14-16-33-17-15-31/h3-9,18,20,29H,2,10-17H2,1H3/b9-7+
InChIKeyXLBWCXVAXZQRRA-VQHVLOKHSA-N
XLogP5.91
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2,3-dichloro-4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 69450712
1-morpholin-4-yl-3-[4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75050308
(E)-3-[4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 59006889
(E)-1-morpholin-4-yl-3-[4-[3-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 25032785
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
4-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]cyclohexane-1-carboxylic acid
CID 73070767
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
(E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 11606848
(E)-1-morpholin-4-yl-3-[4-[3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 59006915
1-[2,3-dichloro-4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-3-morpholin-4-ylprop-2-en-1-one
CID 69447082
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 59006739
tert-butyl N-[1-[(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
CID 59006882

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,3-dichloro-4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[2,3-dichloro-4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 59006728) is (E)-3-[2,3-dichloro-4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[2,3-dichloro-4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[2,3-dichloro-4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one is CCN1CCC(Nc2cccc(Sc3ccc(/C=C/C(=O)N4CCOCC4)c(Cl)c3Cl)c2)CC1.
What is the InChIKey of (E)-3-[2,3-dichloro-4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is XLBWCXVAXZQRRA-VQHVLOKHSA-N. The full InChI is InChI=1S/C26H31Cl2N3O2S/c1-2-30-12-10-20(11-13-30)29-21-4-3-5-22(18-21)34-23-8-6-19(25(27)26(23)28)7-9-24(32)31-14-16-33-17-15-31/h3-9,18,20,29H,2,10-17H2,1H3/b9-7+.
What are the key properties of (E)-3-[2,3-dichloro-4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?
(E)-3-[2,3-dichloro-4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 520.53 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,3-dichloro-4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 59006728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).