N-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

C16H22N2O2S — CID 114505804

IUPACN-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESCC1CN(C)CCC1NC(=O)c1sccc1C#CCCO
InChIInChI=1S/C16H22N2O2S/c1-12-11-18(2)8-6-14(12)17-16(20)15-13(7-10-21-15)5-3-4-9-19/h7,10,12,14,19H,4,6,8-9,11H2,1-2H3,(H,17,20)
InChIKeyGXSWNVQTXPPHEC-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.55
Rot. Bonds3

About N-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

N-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (PubChem CID 114505804) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
PubChem CID114505804
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESCC1CN(C)CCC1NC(=O)c1sccc1C#CCCO
InChIInChI=1S/C16H22N2O2S/c1-12-11-18(2)8-6-14(12)17-16(20)15-13(7-10-21-15)5-3-4-9-19/h7,10,12,14,19H,4,6,8-9,11H2,1-2H3,(H,17,20)
InChIKeyGXSWNVQTXPPHEC-UHFFFAOYSA-N
XLogP1.55
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (CID 114505804) is N-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is CC1CN(C)CCC1NC(=O)c1sccc1C#CCCO.
What is the InChIKey of N-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The InChIKey is GXSWNVQTXPPHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-12-11-18(2)8-6-14(12)17-16(20)15-13(7-10-21-15)5-3-4-9-19/h7,10,12,14,19H,4,6,8-9,11H2,1-2H3,(H,17,20).
What are the key properties of N-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
N-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide has a molecular weight of 306.43 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 114505804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).