3-[6-amino-5-cyano-4-[4-(piperidin-1-ylmethyl)thiophen-2-yl]-2-pyridinyl]butanoic acid

C20H24N4O2S — CID 171385428

IUPAC3-[6-amino-5-cyano-4-[4-(piperidin-1-ylmethyl)thiophen-2-yl]-2-pyridinyl]butanoic acid
SMILESCC(CC(=O)O)c1cc(-c2cc(CN3CCCCC3)cs2)c(C#N)c(N)n1
InChIInChI=1S/C20H24N4O2S/c1-13(7-19(25)26)17-9-15(16(10-21)20(22)23-17)18-8-14(12-27-18)11-24-5-3-2-4-6-24/h8-9,12-13H,2-7,11H2,1H3,(H2,22,23)(H,25,26)
InChIKeyFNTBXGAKVNDHBN-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.83
Rot. Bonds6

About 3-[6-amino-5-cyano-4-[4-(piperidin-1-ylmethyl)thiophen-2-yl]-2-pyridinyl]butanoic acid

3-[6-amino-5-cyano-4-[4-(piperidin-1-ylmethyl)thiophen-2-yl]-2-pyridinyl]butanoic acid (PubChem CID 171385428) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 3-[6-amino-5-cyano-4-[4-(piperidin-1-ylmethyl)thiophen-2-yl]-2-pyridinyl]butanoic acid.

Molecular Properties

Compound Name3-[6-amino-5-cyano-4-[4-(piperidin-1-ylmethyl)thiophen-2-yl]-2-pyridinyl]butanoic acid
PubChem CID171385428
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name3-[6-amino-5-cyano-4-[4-(piperidin-1-ylmethyl)thiophen-2-yl]-2-pyridinyl]butanoic acid
SMILESCC(CC(=O)O)c1cc(-c2cc(CN3CCCCC3)cs2)c(C#N)c(N)n1
InChIInChI=1S/C20H24N4O2S/c1-13(7-19(25)26)17-9-15(16(10-21)20(22)23-17)18-8-14(12-27-18)11-24-5-3-2-4-6-24/h8-9,12-13H,2-7,11H2,1H3,(H2,22,23)(H,25,26)
InChIKeyFNTBXGAKVNDHBN-UHFFFAOYSA-N
XLogP3.83
TPSA103.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[6-amino-5-cyano-4-[4-(piperidin-1-ylmethyl)thiophen-2-yl]-2-pyridinyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-amino-5-cyano-4-(1,3-thiazol-4-yl)-2-pyridinyl]butanoic acid
CID 170504435
2-amino-4-(2,4-dimethoxyphenyl)-6-[4-(morpholin-4-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile;formic acid
CID 171709796
1-[(5-bromothiophen-3-yl)methyl]azocane
CID 52623640
2-amino-6-(2-methylpropanoyl)-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 169413164
2-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 135530494
2-amino-5-(piperidin-1-ylmethyl)benzonitrile
CID 123661716
[(E)-[4-(azepan-1-ylmethyl)thiophen-2-yl]methylideneamino]urea;hydrochloride
CID 90485718
(2R)-2-amino-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide
CID 119830474
4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 39161115
2-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(piperidin-1-ylmethyl)benzohydrazide
CID 69499911
1-methyl-5-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 131905950
4-amino-2-[(3S)-3-hydroxyhexoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 146171816

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-cyano-4-[4-(piperidin-1-ylmethyl)thiophen-2-yl]-2-pyridinyl]butanoic acid?
The IUPAC name of 3-[6-amino-5-cyano-4-[4-(piperidin-1-ylmethyl)thiophen-2-yl]-2-pyridinyl]butanoic acid (CID 171385428) is 3-[6-amino-5-cyano-4-[4-(piperidin-1-ylmethyl)thiophen-2-yl]-2-pyridinyl]butanoic acid.
What is the SMILES notation for 3-[6-amino-5-cyano-4-[4-(piperidin-1-ylmethyl)thiophen-2-yl]-2-pyridinyl]butanoic acid?
The canonical SMILES for 3-[6-amino-5-cyano-4-[4-(piperidin-1-ylmethyl)thiophen-2-yl]-2-pyridinyl]butanoic acid is CC(CC(=O)O)c1cc(-c2cc(CN3CCCCC3)cs2)c(C#N)c(N)n1.
What is the InChIKey of 3-[6-amino-5-cyano-4-[4-(piperidin-1-ylmethyl)thiophen-2-yl]-2-pyridinyl]butanoic acid?
The InChIKey is FNTBXGAKVNDHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-13(7-19(25)26)17-9-15(16(10-21)20(22)23-17)18-8-14(12-27-18)11-24-5-3-2-4-6-24/h8-9,12-13H,2-7,11H2,1H3,(H2,22,23)(H,25,26).
What are the key properties of 3-[6-amino-5-cyano-4-[4-(piperidin-1-ylmethyl)thiophen-2-yl]-2-pyridinyl]butanoic acid?
3-[6-amino-5-cyano-4-[4-(piperidin-1-ylmethyl)thiophen-2-yl]-2-pyridinyl]butanoic acid has a molecular weight of 384.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-cyano-4-[4-(piperidin-1-ylmethyl)thiophen-2-yl]-2-pyridinyl]butanoic acid is sourced from PubChem (CID 171385428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).