3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile

C13H16N4OS — CID 106840057

IUPAC3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile
SMILESCC(O)C1CCN(c2sc(C#N)c(N)c2C#N)CC1
InChIInChI=1S/C13H16N4OS/c1-8(18)9-2-4-17(5-3-9)13-10(6-14)12(16)11(7-15)19-13/h8-9,18H,2-5,16H2,1H3
InChIKeyDRTSOFPZAPZZBY-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.67
Rot. Bonds2

About 3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile

3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile (PubChem CID 106840057) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile.

Molecular Properties

Compound Name3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile
PubChem CID106840057
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile
SMILESCC(O)C1CCN(c2sc(C#N)c(N)c2C#N)CC1
InChIInChI=1S/C13H16N4OS/c1-8(18)9-2-4-17(5-3-9)13-10(6-14)12(16)11(7-15)19-13/h8-9,18H,2-5,16H2,1H3
InChIKeyDRTSOFPZAPZZBY-UHFFFAOYSA-N
XLogP1.67
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2,4-dicarbonitrile
CID 103506256
3-amino-5-(3-methylpyrrolidin-1-yl)thiophene-2,4-dicarbonitrile
CID 103509706
3-amino-5-pyrrolidin-1-ylthiophene-2,4-dicarbonitrile
CID 102162761
3-amino-5-(4-methylpiperazin-1-yl)thiophene-2,4-dicarbonitrile
CID 103419314
3-amino-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile
CID 103422892
3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-2,4-dicarbonitrile
CID 103421966
3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarbonitrile
CID 103418394
3-amino-5-(3,4-dimethylpyrrolidin-1-yl)thiophene-2,4-dicarbonitrile
CID 103506699
3-amino-5-(3,5-dimethylpiperidin-1-yl)thiophene-2,4-dicarbonitrile
CID 103418511
3-amino-4-cyano-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxamide
CID 103506254
methyl 3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methoxythiophene-2-carboxylate
CID 106840044
3-amino-5-(4-methylazepan-1-yl)-4-propan-2-yloxythiophene-2-carbonitrile
CID 103422080

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile?
The IUPAC name of 3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile (CID 106840057) is 3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile.
What is the SMILES notation for 3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile?
The canonical SMILES for 3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile is CC(O)C1CCN(c2sc(C#N)c(N)c2C#N)CC1.
What is the InChIKey of 3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile?
The InChIKey is DRTSOFPZAPZZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-8(18)9-2-4-17(5-3-9)13-10(6-14)12(16)11(7-15)19-13/h8-9,18H,2-5,16H2,1H3.
What are the key properties of 3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile?
3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile has a molecular weight of 276.37 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile is sourced from PubChem (CID 106840057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).