4-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile

C17H16N2OS — CID 62036459

IUPAC4-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CN(Cc2ccsc2)C2CC2)cc1
InChIInChI=1S/C17H16N2OS/c18-9-13-1-3-15(4-2-13)17(20)11-19(16-5-6-16)10-14-7-8-21-12-14/h1-4,7-8,12,16H,5-6,10-11H2
InChIKeyJLMCBRJVDOFCIW-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.47
Rot. Bonds6

About 4-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile

4-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile (PubChem CID 62036459) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile
PubChem CID62036459
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name4-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CN(Cc2ccsc2)C2CC2)cc1
InChIInChI=1S/C17H16N2OS/c18-9-13-1-3-15(4-2-13)17(20)11-19(16-5-6-16)10-14-7-8-21-12-14/h1-4,7-8,12,16H,5-6,10-11H2
InChIKeyJLMCBRJVDOFCIW-UHFFFAOYSA-N
XLogP3.47
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(4-methoxyphenyl)ethanone
CID 62036851
4-[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile
CID 62051809
2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetamide
CID 47288219
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(2,6-difluorophenyl)ethanone
CID 62036847
4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile
CID 78974112
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(5-ethylthiophen-2-yl)ethanone
CID 62036265
4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
CID 76940728
(E)-4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
CID 62342528
3-[cyclopropyl(thiophen-3-ylmethyl)amino]propanoic acid
CID 60838165
4-[2-[piperidin-4-yl(propyl)amino]acetyl]benzonitrile
CID 62029927
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-N-methyl-N-phenylacetamide
CID 60516192
3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile
CID 103912099

Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile?
The IUPAC name of 4-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile (CID 62036459) is 4-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile is N#Cc1ccc(C(=O)CN(Cc2ccsc2)C2CC2)cc1.
What is the InChIKey of 4-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile?
The InChIKey is JLMCBRJVDOFCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c18-9-13-1-3-15(4-2-13)17(20)11-19(16-5-6-16)10-14-7-8-21-12-14/h1-4,7-8,12,16H,5-6,10-11H2.
What are the key properties of 4-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile?
4-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile has a molecular weight of 296.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile is sourced from PubChem (CID 62036459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).