2-[1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]cyclohexan-1-one

C23H28N2O3S — CID 71858797

IUPAC2-[1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]cyclohexan-1-one
SMILESCCOc1ccc(-c2nc(CC(=O)N3CCCC3C3CCCCC3=O)cs2)cc1
InChIInChI=1S/C23H28N2O3S/c1-2-28-18-11-9-16(10-12-18)23-24-17(15-29-23)14-22(27)25-13-5-7-20(25)19-6-3-4-8-21(19)26/h9-12,15,19-20H,2-8,13-14H2,1H3
InChIKeyVGDSXDPEBJTCEJ-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.50
Rot. Bonds6

About 2-[1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]cyclohexan-1-one

2-[1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]cyclohexan-1-one (PubChem CID 71858797) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]cyclohexan-1-one
PubChem CID71858797
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name2-[1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]cyclohexan-1-one
SMILESCCOc1ccc(-c2nc(CC(=O)N3CCCC3C3CCCCC3=O)cs2)cc1
InChIInChI=1S/C23H28N2O3S/c1-2-28-18-11-9-16(10-12-18)23-24-17(15-29-23)14-22(27)25-13-5-7-20(25)19-6-3-4-8-21(19)26/h9-12,15,19-20H,2-8,13-14H2,1H3
InChIKeyVGDSXDPEBJTCEJ-UHFFFAOYSA-N
XLogP4.50
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide
CID 86927918
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119562815
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 112772064
(3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 124683151
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone
CID 119402790
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119397745
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 55822311
N-(cyclohexylmethyl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 55585906
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 55585106
(2R)-1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119371423
1-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78788253
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 46975041

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]cyclohexan-1-one?
The IUPAC name of 2-[1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]cyclohexan-1-one (CID 71858797) is 2-[1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]cyclohexan-1-one?
The canonical SMILES for 2-[1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]cyclohexan-1-one is CCOc1ccc(-c2nc(CC(=O)N3CCCC3C3CCCCC3=O)cs2)cc1.
What is the InChIKey of 2-[1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]cyclohexan-1-one?
The InChIKey is VGDSXDPEBJTCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-2-28-18-11-9-16(10-12-18)23-24-17(15-29-23)14-22(27)25-13-5-7-20(25)19-6-3-4-8-21(19)26/h9-12,15,19-20H,2-8,13-14H2,1H3.
What are the key properties of 2-[1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]cyclohexan-1-one?
2-[1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]cyclohexan-1-one has a molecular weight of 412.56 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 71858797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).