(2R)-1-[4-(3-chlorophenyl)phenyl]-2-[1-(2-methoxy-1,3-thiazol-5-yl)ethenylamino]octan-4-one

C26H29ClN2O2S — CID 163777515

IUPAC(2R)-1-[4-(3-chlorophenyl)phenyl]-2-[1-(2-methoxy-1,3-thiazol-5-yl)ethenylamino]octan-4-one
SMILESC=C(N[C@@H](CC(=O)CCCC)Cc1ccc(-c2cccc(Cl)c2)cc1)c1cnc(OC)s1
InChIInChI=1S/C26H29ClN2O2S/c1-4-5-9-24(30)16-23(29-18(2)25-17-28-26(31-3)32-25)14-19-10-12-20(13-11-19)21-7-6-8-22(27)15-21/h6-8,10-13,15,17,23,29H,2,4-5,9,14,16H2,1,3H3/t23-/m1/s1
InChIKeyMLTBEXSROMIBPB-HSZRJFAPSA-N
MW469.05 g/mol
LogP6.79
Rot. Bonds12

About (2R)-1-[4-(3-chlorophenyl)phenyl]-2-[1-(2-methoxy-1,3-thiazol-5-yl)ethenylamino]octan-4-one

(2R)-1-[4-(3-chlorophenyl)phenyl]-2-[1-(2-methoxy-1,3-thiazol-5-yl)ethenylamino]octan-4-one (PubChem CID 163777515) has the molecular formula C26H29ClN2O2S and a molecular weight of 469.05 g/mol. Its IUPAC name is (2R)-1-[4-(3-chlorophenyl)phenyl]-2-[1-(2-methoxy-1,3-thiazol-5-yl)ethenylamino]octan-4-one.

Molecular Properties

Compound Name(2R)-1-[4-(3-chlorophenyl)phenyl]-2-[1-(2-methoxy-1,3-thiazol-5-yl)ethenylamino]octan-4-one
PubChem CID163777515
Molecular FormulaC26H29ClN2O2S
Molecular Weight469.05 g/mol
Exact Mass468.16
IUPAC Name(2R)-1-[4-(3-chlorophenyl)phenyl]-2-[1-(2-methoxy-1,3-thiazol-5-yl)ethenylamino]octan-4-one
SMILESC=C(N[C@@H](CC(=O)CCCC)Cc1ccc(-c2cccc(Cl)c2)cc1)c1cnc(OC)s1
InChIInChI=1S/C26H29ClN2O2S/c1-4-5-9-24(30)16-23(29-18(2)25-17-28-26(31-3)32-25)14-19-10-12-20(13-11-19)21-7-6-8-22(27)15-21/h6-8,10-13,15,17,23,29H,2,4-5,9,14,16H2,1,3H3/t23-/m1/s1
InChIKeyMLTBEXSROMIBPB-HSZRJFAPSA-N
XLogP6.79
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.05
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[4-(3-chlorophenyl)phenyl]-2-[1-(2-methoxy-1,3-thiazol-5-yl)ethenylamino]octan-4-one with MolForge

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Related Compounds

ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]butanoate
CID 59607560
ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608216
butyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate
CID 59607864
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate
CID 151983451
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88576396
ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
CID 158560882
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
tert-butyl N-[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-oxo-4-(propylsulfonylamino)butan-2-yl]carbamate
CID 59607568
(3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
CID 59607860
(3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
CID 91550310
(3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid
CID 141436147
4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]carbamoyl]pyridine-2-carboxylic acid
CID 59607578

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(3-chlorophenyl)phenyl]-2-[1-(2-methoxy-1,3-thiazol-5-yl)ethenylamino]octan-4-one?
The IUPAC name of (2R)-1-[4-(3-chlorophenyl)phenyl]-2-[1-(2-methoxy-1,3-thiazol-5-yl)ethenylamino]octan-4-one (CID 163777515) is (2R)-1-[4-(3-chlorophenyl)phenyl]-2-[1-(2-methoxy-1,3-thiazol-5-yl)ethenylamino]octan-4-one.
What is the SMILES notation for (2R)-1-[4-(3-chlorophenyl)phenyl]-2-[1-(2-methoxy-1,3-thiazol-5-yl)ethenylamino]octan-4-one?
The canonical SMILES for (2R)-1-[4-(3-chlorophenyl)phenyl]-2-[1-(2-methoxy-1,3-thiazol-5-yl)ethenylamino]octan-4-one is C=C(N[C@@H](CC(=O)CCCC)Cc1ccc(-c2cccc(Cl)c2)cc1)c1cnc(OC)s1.
What is the InChIKey of (2R)-1-[4-(3-chlorophenyl)phenyl]-2-[1-(2-methoxy-1,3-thiazol-5-yl)ethenylamino]octan-4-one?
The InChIKey is MLTBEXSROMIBPB-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29ClN2O2S/c1-4-5-9-24(30)16-23(29-18(2)25-17-28-26(31-3)32-25)14-19-10-12-20(13-11-19)21-7-6-8-22(27)15-21/h6-8,10-13,15,17,23,29H,2,4-5,9,14,16H2,1,3H3/t23-/m1/s1.
What are the key properties of (2R)-1-[4-(3-chlorophenyl)phenyl]-2-[1-(2-methoxy-1,3-thiazol-5-yl)ethenylamino]octan-4-one?
(2R)-1-[4-(3-chlorophenyl)phenyl]-2-[1-(2-methoxy-1,3-thiazol-5-yl)ethenylamino]octan-4-one has a molecular weight of 469.05 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(3-chlorophenyl)phenyl]-2-[1-(2-methoxy-1,3-thiazol-5-yl)ethenylamino]octan-4-one is sourced from PubChem (CID 163777515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).