N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide

C20H23F3N4O3S — CID 3205522

IUPACN'-[2-(tert-butylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide
SMILESCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N4O3S/c1-19(2,3)26-16(29)12-27(14-6-4-5-13(11-14)20(21,22)23)17(30)8-7-15(28)25-18-24-9-10-31-18/h4-6,9-11H,7-8,12H2,1-3H3,(H,26,29)(H,24,25,28)
InChIKeyJDWRAZQEBBVBEV-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.83
Rot. Bonds7

About N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide

N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide (PubChem CID 3205522) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide
PubChem CID3205522
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC NameN'-[2-(tert-butylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide
SMILESCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N4O3S/c1-19(2,3)26-16(29)12-27(14-6-4-5-13(11-14)20(21,22)23)17(30)8-7-15(28)25-18-24-9-10-31-18/h4-6,9-11H,7-8,12H2,1-3H3,(H,26,29)(H,24,25,28)
InChIKeyJDWRAZQEBBVBEV-UHFFFAOYSA-N
XLogP3.83
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide (CID 3205522) is N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide is CC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide?
The InChIKey is JDWRAZQEBBVBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S/c1-19(2,3)26-16(29)12-27(14-6-4-5-13(11-14)20(21,22)23)17(30)8-7-15(28)25-18-24-9-10-31-18/h4-6,9-11H,7-8,12H2,1-3H3,(H,26,29)(H,24,25,28).
What are the key properties of N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide?
N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide has a molecular weight of 456.49 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide is sourced from PubChem (CID 3205522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).