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

C25H29Cl2N3O2S — CID 69447082

IUPAC1-[2,3-dichloro-4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-3-morpholin-4-ylprop-2-en-1-one
SMILESCN1CCC(Nc2cccc(Sc3ccc(C(=O)C=CN4CCOCC4)c(Cl)c3Cl)c2)CC1
InChIInChI=1S/C25H29Cl2N3O2S/c1-29-10-7-18(8-11-29)28-19-3-2-4-20(17-19)33-23-6-5-21(24(26)25(23)27)22(31)9-12-30-13-15-32-16-14-30/h2-6,9,12,17-18,28H,7-8,10-11,13-16H2,1H3
InChIKeyGLPRXHRYWRGXLR-UHFFFAOYSA-N
MW506.50 g/mol
LogP5.68
Rot. Bonds7

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

1-[2,3-dichloro-4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-3-morpholin-4-ylprop-2-en-1-one (PubChem CID 69447082) has the molecular formula C25H29Cl2N3O2S and a molecular weight of 506.50 g/mol. Its IUPAC name is 1-[2,3-dichloro-4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-3-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2,3-dichloro-4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-3-morpholin-4-ylprop-2-en-1-one
PubChem CID69447082
Molecular FormulaC25H29Cl2N3O2S
Molecular Weight506.50 g/mol
Exact Mass505.14
IUPAC Name1-[2,3-dichloro-4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-3-morpholin-4-ylprop-2-en-1-one
SMILESCN1CCC(Nc2cccc(Sc3ccc(C(=O)C=CN4CCOCC4)c(Cl)c3Cl)c2)CC1
InChIInChI=1S/C25H29Cl2N3O2S/c1-29-10-7-18(8-11-29)28-19-3-2-4-20(17-19)33-23-6-5-21(24(26)25(23)27)22(31)9-12-30-13-15-32-16-14-30/h2-6,9,12,17-18,28H,7-8,10-11,13-16H2,1H3
InChIKeyGLPRXHRYWRGXLR-UHFFFAOYSA-N
XLogP5.68
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.50
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one
CID 87836046
2,2-dimethyl-1-[4-[3-[4-(3-morpholin-4-ylprop-2-enoyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]piperidin-1-yl]propan-1-one
CID 87836654
1-[4-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one
CID 87837086
3-[2,3-dichloro-4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 69450712
(E)-3-[2,3-dichloro-4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 59006728
3-morpholin-4-yl-1-[4-[3-(piperidin-4-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 87744547
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)-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
2-chloro-N-[3-[(1-methylpiperidin-4-yl)amino]phenyl]benzamide;dihydrochloride
CID 66938863
4-[3-[4-(3-morpholin-4-yl-3-oxoprop-1-enyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]cyclohexane-1-carboxylic acid
CID 73070767
(E)-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 59006737
N-(3-chlorophenyl)-1-methylpiperidin-4-amine
CID 13336311

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dichloro-4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-3-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of 1-[2,3-dichloro-4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-3-morpholin-4-ylprop-2-en-1-one (CID 69447082) is 1-[2,3-dichloro-4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-3-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for 1-[2,3-dichloro-4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-3-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for 1-[2,3-dichloro-4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-3-morpholin-4-ylprop-2-en-1-one is CN1CCC(Nc2cccc(Sc3ccc(C(=O)C=CN4CCOCC4)c(Cl)c3Cl)c2)CC1.
What is the InChIKey of 1-[2,3-dichloro-4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-3-morpholin-4-ylprop-2-en-1-one?
The InChIKey is GLPRXHRYWRGXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O2S/c1-29-10-7-18(8-11-29)28-19-3-2-4-20(17-19)33-23-6-5-21(24(26)25(23)27)22(31)9-12-30-13-15-32-16-14-30/h2-6,9,12,17-18,28H,7-8,10-11,13-16H2,1H3.
What are the key properties of 1-[2,3-dichloro-4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-3-morpholin-4-ylprop-2-en-1-one?
1-[2,3-dichloro-4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-3-morpholin-4-ylprop-2-en-1-one has a molecular weight of 506.50 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dichloro-4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-3-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 69447082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).