3-(4-hydroxybut-1-ynyl)-N-[(2-methylthiolan-2-yl)methyl]pyridine-4-carboxamide

C16H20N2O2S — CID 80743415

IUPAC3-(4-hydroxybut-1-ynyl)-N-[(2-methylthiolan-2-yl)methyl]pyridine-4-carboxamide
SMILESCC1(CNC(=O)c2ccncc2C#CCCO)CCCS1
InChIInChI=1S/C16H20N2O2S/c1-16(7-4-10-21-16)12-18-15(20)14-6-8-17-11-13(14)5-2-3-9-19/h6,8,11,19H,3-4,7,9-10,12H2,1H3,(H,18,20)
InChIKeyMEIUMWYIBDPBHP-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.83
Rot. Bonds4

About 3-(4-hydroxybut-1-ynyl)-N-[(2-methylthiolan-2-yl)methyl]pyridine-4-carboxamide

3-(4-hydroxybut-1-ynyl)-N-[(2-methylthiolan-2-yl)methyl]pyridine-4-carboxamide (PubChem CID 80743415) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-[(2-methylthiolan-2-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-[(2-methylthiolan-2-yl)methyl]pyridine-4-carboxamide
PubChem CID80743415
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-[(2-methylthiolan-2-yl)methyl]pyridine-4-carboxamide
SMILESCC1(CNC(=O)c2ccncc2C#CCCO)CCCS1
InChIInChI=1S/C16H20N2O2S/c1-16(7-4-10-21-16)12-18-15(20)14-6-8-17-11-13(14)5-2-3-9-19/h6,8,11,19H,3-4,7,9-10,12H2,1H3,(H,18,20)
InChIKeyMEIUMWYIBDPBHP-UHFFFAOYSA-N
XLogP1.83
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.83
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 3-(4-hydroxybut-1-ynyl)-N-[(2-methylthiolan-2-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-[(2-methylthiolan-2-yl)methyl]pyridine-4-carboxamide (CID 80743415) is 3-(4-hydroxybut-1-ynyl)-N-[(2-methylthiolan-2-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-[(2-methylthiolan-2-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-[(2-methylthiolan-2-yl)methyl]pyridine-4-carboxamide is CC1(CNC(=O)c2ccncc2C#CCCO)CCCS1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-[(2-methylthiolan-2-yl)methyl]pyridine-4-carboxamide?
The InChIKey is MEIUMWYIBDPBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-16(7-4-10-21-16)12-18-15(20)14-6-8-17-11-13(14)5-2-3-9-19/h6,8,11,19H,3-4,7,9-10,12H2,1H3,(H,18,20).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-[(2-methylthiolan-2-yl)methyl]pyridine-4-carboxamide?
3-(4-hydroxybut-1-ynyl)-N-[(2-methylthiolan-2-yl)methyl]pyridine-4-carboxamide has a molecular weight of 304.42 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-[(2-methylthiolan-2-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 80743415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).