5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile

C13H17N3O2S — CID 103505534

IUPAC5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile
SMILESCC(=O)c1sc(N2CCC(C)(O)CC2)c(C#N)c1N
InChIInChI=1S/C13H17N3O2S/c1-8(17)11-10(15)9(7-14)12(19-11)16-5-3-13(2,18)4-6-16/h18H,3-6,15H2,1-2H3
InChIKeyYEMLAYNLYRCRCZ-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.76
Rot. Bonds2

About 5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile

5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile (PubChem CID 103505534) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile
PubChem CID103505534
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile
SMILESCC(=O)c1sc(N2CCC(C)(O)CC2)c(C#N)c1N
InChIInChI=1S/C13H17N3O2S/c1-8(17)11-10(15)9(7-14)12(19-11)16-5-3-13(2,18)4-6-16/h18H,3-6,15H2,1-2H3
InChIKeyYEMLAYNLYRCRCZ-UHFFFAOYSA-N
XLogP1.76
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-acetyl-4-amino-2-(4,4-dimethylpiperidin-1-yl)thiophene-3-carbonitrile
CID 103421724
5-acetyl-4-amino-2-(2,2-dimethylthiomorpholin-4-yl)thiophene-3-carbonitrile
CID 103506654
5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile
CID 106675006
3-amino-4-cyano-5-(4,4-dimethylazepan-1-yl)thiophene-2-carboxamide
CID 103422771
5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile
CID 103422082
5-acetyl-4-amino-2-(2,2,6-trimethylmorpholin-4-yl)thiophene-3-carbonitrile
CID 103526464
methyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate
CID 103509270
1-[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxythiophen-2-yl]ethanone
CID 103417342
5-acetyl-4-amino-2-(3-ethylpyrrolidin-1-yl)thiophene-3-carbonitrile
CID 103506125
ethyl 3-amino-4-cyano-5-(3,3-dimethylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103505607
methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103505518
5-acetyl-4-amino-2-(2-ethylmorpholin-4-yl)thiophene-3-carbonitrile
CID 103508943

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile (CID 103505534) is 5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile is CC(=O)c1sc(N2CCC(C)(O)CC2)c(C#N)c1N.
What is the InChIKey of 5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile?
The InChIKey is YEMLAYNLYRCRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8(17)11-10(15)9(7-14)12(19-11)16-5-3-13(2,18)4-6-16/h18H,3-6,15H2,1-2H3.
What are the key properties of 5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile?
5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile has a molecular weight of 279.37 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 103505534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).