N-(3-cyanothiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide

C12H14F3N3O2S — CID 111022259

IUPACN-(3-cyanothiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide
SMILESN#Cc1ccsc1NC(=O)CN(CCCO)CC(F)(F)F
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)8-18(3-1-4-19)7-10(20)17-11-9(6-16)2-5-21-11/h2,5,19H,1,3-4,7-8H2,(H,17,20)
InChIKeyMCFDGBLDYOLSSR-UHFFFAOYSA-N
MW321.32 g/mol
LogP1.80
Rot. Bonds7

About N-(3-cyanothiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide

N-(3-cyanothiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide (PubChem CID 111022259) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide
PubChem CID111022259
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide
SMILESN#Cc1ccsc1NC(=O)CN(CCCO)CC(F)(F)F
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)8-18(3-1-4-19)7-10(20)17-11-9(6-16)2-5-21-11/h2,5,19H,1,3-4,7-8H2,(H,17,20)
InChIKeyMCFDGBLDYOLSSR-UHFFFAOYSA-N
XLogP1.80
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide (CID 111022259) is N-(3-cyanothiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide is N#Cc1ccsc1NC(=O)CN(CCCO)CC(F)(F)F.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide?
The InChIKey is MCFDGBLDYOLSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c13-12(14,15)8-18(3-1-4-19)7-10(20)17-11-9(6-16)2-5-21-11/h2,5,19H,1,3-4,7-8H2,(H,17,20).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide?
N-(3-cyanothiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide has a molecular weight of 321.32 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide is sourced from PubChem (CID 111022259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).