N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide

C14H18F3N3O2S — CID 111672683

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide
SMILESCc1sc(NC(=O)CN(CCCO)CC(F)(F)F)c(C#N)c1C
InChIInChI=1S/C14H18F3N3O2S/c1-9-10(2)23-13(11(9)6-18)19-12(22)7-20(4-3-5-21)8-14(15,16)17/h21H,3-5,7-8H2,1-2H3,(H,19,22)
InChIKeyBORSYOFTHCZYDY-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.42
Rot. Bonds7

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide (PubChem CID 111672683) has the molecular formula C14H18F3N3O2S and a molecular weight of 349.38 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide
PubChem CID111672683
Molecular FormulaC14H18F3N3O2S
Molecular Weight349.38 g/mol
Exact Mass349.11
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide
SMILESCc1sc(NC(=O)CN(CCCO)CC(F)(F)F)c(C#N)c1C
InChIInChI=1S/C14H18F3N3O2S/c1-9-10(2)23-13(11(9)6-18)19-12(22)7-20(4-3-5-21)8-14(15,16)17/h21H,3-5,7-8H2,1-2H3,(H,19,22)
InChIKeyBORSYOFTHCZYDY-UHFFFAOYSA-N
XLogP2.42
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide (CID 111672683) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide is Cc1sc(NC(=O)CN(CCCO)CC(F)(F)F)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide?
The InChIKey is BORSYOFTHCZYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2S/c1-9-10(2)23-13(11(9)6-18)19-12(22)7-20(4-3-5-21)8-14(15,16)17/h21H,3-5,7-8H2,1-2H3,(H,19,22).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide has a molecular weight of 349.38 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide is sourced from PubChem (CID 111672683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).