[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate

C20H21N3O3S — CID 8870824

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1cccc(-c2nc(CC(=O)OCC(=O)NC3(C#N)CCCC3)cs2)c1
InChIInChI=1S/C20H21N3O3S/c1-14-5-4-6-15(9-14)19-22-16(12-27-19)10-18(25)26-11-17(24)23-20(13-21)7-2-3-8-20/h4-6,9,12H,2-3,7-8,10-11H2,1H3,(H,23,24)
InChIKeyOTPUSKUPVKYAKM-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.16
Rot. Bonds6

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 8870824) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID8870824
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1cccc(-c2nc(CC(=O)OCC(=O)NC3(C#N)CCCC3)cs2)c1
InChIInChI=1S/C20H21N3O3S/c1-14-5-4-6-15(9-14)19-22-16(12-27-19)10-18(25)26-11-17(24)23-20(13-21)7-2-3-8-20/h4-6,9,12H,2-3,7-8,10-11H2,1H3,(H,23,24)
InChIKeyOTPUSKUPVKYAKM-UHFFFAOYSA-N
XLogP3.16
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 29433637
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130342
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8540264
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8870071
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8870397
[(E)-but-2-enyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 78831556
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528080
N-[[1-(dimethylamino)cycloheptyl]methyl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 24647124
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 27544097
methyl 2-[methyl-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 119040994
N-cyclopropyl-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 17438306
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7213043

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate (CID 8870824) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate is Cc1cccc(-c2nc(CC(=O)OCC(=O)NC3(C#N)CCCC3)cs2)c1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is OTPUSKUPVKYAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-14-5-4-6-15(9-14)19-22-16(12-27-19)10-18(25)26-11-17(24)23-20(13-21)7-2-3-8-20/h4-6,9,12H,2-3,7-8,10-11H2,1H3,(H,23,24).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 383.47 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8870824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).