N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide

C21H23F3N4O4S — CID 3205687

IUPACN'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C(F)(F)F)c1)NCC1CCCO1
InChIInChI=1S/C21H23F3N4O4S/c22-21(23,24)14-3-1-4-15(11-14)28(13-18(30)26-12-16-5-2-9-32-16)19(31)7-6-17(29)27-20-25-8-10-33-20/h1,3-4,8,10-11,16H,2,5-7,9,12-13H2,(H,26,30)(H,25,27,29)
InChIKeyOWXLIBXLPYYONJ-UHFFFAOYSA-N
MW484.50 g/mol
LogP3.21
Rot. Bonds9

About N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide

N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide (PubChem CID 3205687) has the molecular formula C21H23F3N4O4S and a molecular weight of 484.50 g/mol. Its IUPAC name is N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide.

Molecular Properties

Compound NameN'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide
PubChem CID3205687
Molecular FormulaC21H23F3N4O4S
Molecular Weight484.50 g/mol
Exact Mass484.14
IUPAC NameN'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C(F)(F)F)c1)NCC1CCCO1
InChIInChI=1S/C21H23F3N4O4S/c22-21(23,24)14-3-1-4-15(11-14)28(13-18(30)26-12-16-5-2-9-32-16)19(31)7-6-17(29)27-20-25-8-10-33-20/h1,3-4,8,10-11,16H,2,5-7,9,12-13H2,(H,26,30)(H,25,27,29)
InChIKeyOWXLIBXLPYYONJ-UHFFFAOYSA-N
XLogP3.21
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide?
The IUPAC name of N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide (CID 3205687) is N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide.
What is the SMILES notation for N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide?
The canonical SMILES for N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide is O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C(F)(F)F)c1)NCC1CCCO1.
What is the InChIKey of N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide?
The InChIKey is OWXLIBXLPYYONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4S/c22-21(23,24)14-3-1-4-15(11-14)28(13-18(30)26-12-16-5-2-9-32-16)19(31)7-6-17(29)27-20-25-8-10-33-20/h1,3-4,8,10-11,16H,2,5-7,9,12-13H2,(H,26,30)(H,25,27,29).
What are the key properties of N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide?
N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide has a molecular weight of 484.50 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]butanediamide is sourced from PubChem (CID 3205687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).