[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

C19H27N3O3S — CID 55425479

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OCC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C19H27N3O3S/c1-13(2)9-22-15(4)17(14(3)20-22)8-19(24)25-11-18(23)21(5)10-16-6-7-26-12-16/h6-7,12-13H,8-11H2,1-5H3
InChIKeyKDDSILSMGHGGIO-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.96
Rot. Bonds8

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (PubChem CID 55425479) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
PubChem CID55425479
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OCC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C19H27N3O3S/c1-13(2)9-22-15(4)17(14(3)20-22)8-19(24)25-11-18(23)21(5)10-16-6-7-26-12-16/h6-7,12-13H,8-11H2,1-5H3
InChIKeyKDDSILSMGHGGIO-UHFFFAOYSA-N
XLogP2.96
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425612
(4-methylphenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426219
(3,3-dimethyl-2-oxobutyl) 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426340
2-hydroxyethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55563465
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8627422
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 34425687
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425378
2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425490
methyl 4-[[2-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]oxyacetyl]amino]benzoate
CID 27935319
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 35279160
2-[3,5-dimethyl-1-(thiophen-3-ylmethyl)pyrazol-4-yl]acetic acid
CID 61294642
[(2S)-1-amino-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 27935541

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (CID 55425479) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is Cc1nn(CC(C)C)c(C)c1CC(=O)OCC(=O)N(C)Cc1ccsc1.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The InChIKey is KDDSILSMGHGGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-13(2)9-22-15(4)17(14(3)20-22)8-19(24)25-11-18(23)21(5)10-16-6-7-26-12-16/h6-7,12-13H,8-11H2,1-5H3.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate has a molecular weight of 377.51 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 55425479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).