methyl 2-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl-methylamino]acetate

C26H29N3O3S — CID 67288920

IUPACmethyl 2-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl-methylamino]acetate
SMILESCCc1c(CN(C)CC(=O)OC)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIInChI=1S/C26H29N3O3S/c1-6-21-19(15-29(4)16-25(30)31-5)8-7-9-22(21)24-14-28-26(33-24)18-10-11-23(32-17(2)3)20(12-18)13-27/h7-12,14,17H,6,15-16H2,1-5H3
InChIKeyXQSAPRRDIAYXME-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.30
Rot. Bonds9

About methyl 2-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl-methylamino]acetate

methyl 2-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl-methylamino]acetate (PubChem CID 67288920) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is methyl 2-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl-methylamino]acetate
PubChem CID67288920
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Namemethyl 2-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl-methylamino]acetate
SMILESCCc1c(CN(C)CC(=O)OC)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIInChI=1S/C26H29N3O3S/c1-6-21-19(15-29(4)16-25(30)31-5)8-7-9-22(21)24-14-28-26(33-24)18-10-11-23(32-17(2)3)20(12-18)13-27/h7-12,14,17H,6,15-16H2,1-5H3
InChIKeyXQSAPRRDIAYXME-UHFFFAOYSA-N
XLogP5.30
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl-methylamino]acetate with MolForge

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Related Compounds

methyl 1-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate
CID 66981796
(E)-3-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]prop-2-enoic acid
CID 89419113
N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide
CID 53233436
4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid
CID 70692732
5-[5-[1-[[2-hydroxyethyl(methyl)amino]methyl]-1-(2-oxoethyl)-2,3-dihydroinden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 166736943
[2-[[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]methyl-methylamino]acetyl] 2,2,2-trifluoroacetate
CID 87384699
N-[(1R)-5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]propane-1-sulfonamide
CID 118460435
N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-4-(dimethylamino)piperidine-1-carboxamide
CID 58367116
[5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl] N-tert-butylcarbamate
CID 123788329
5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
CID 118451216
5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 144841043
N-[(1R)-5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide
CID 118460372

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl-methylamino]acetate?
The IUPAC name of methyl 2-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl-methylamino]acetate (CID 67288920) is methyl 2-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl-methylamino]acetate is CCc1c(CN(C)CC(=O)OC)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1.
What is the InChIKey of methyl 2-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl-methylamino]acetate?
The InChIKey is XQSAPRRDIAYXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-6-21-19(15-29(4)16-25(30)31-5)8-7-9-22(21)24-14-28-26(33-24)18-10-11-23(32-17(2)3)20(12-18)13-27/h7-12,14,17H,6,15-16H2,1-5H3.
What are the key properties of methyl 2-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl-methylamino]acetate?
methyl 2-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl-methylamino]acetate has a molecular weight of 463.60 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]methyl-methylamino]acetate is sourced from PubChem (CID 67288920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).