3-(4-hydroxybut-1-ynyl)-N-(thian-4-ylmethyl)pyridine-2-carboxamide

C16H20N2O2S — CID 107523183

IUPAC3-(4-hydroxybut-1-ynyl)-N-(thian-4-ylmethyl)pyridine-2-carboxamide
SMILESO=C(NCC1CCSCC1)c1ncccc1C#CCCO
InChIInChI=1S/C16H20N2O2S/c19-9-2-1-4-14-5-3-8-17-15(14)16(20)18-12-13-6-10-21-11-7-13/h3,5,8,13,19H,2,6-7,9-12H2,(H,18,20)
InChIKeyUBXNXBUEWYSHON-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.69
Rot. Bonds4

About 3-(4-hydroxybut-1-ynyl)-N-(thian-4-ylmethyl)pyridine-2-carboxamide

3-(4-hydroxybut-1-ynyl)-N-(thian-4-ylmethyl)pyridine-2-carboxamide (PubChem CID 107523183) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-(thian-4-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-(thian-4-ylmethyl)pyridine-2-carboxamide
PubChem CID107523183
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-(thian-4-ylmethyl)pyridine-2-carboxamide
SMILESO=C(NCC1CCSCC1)c1ncccc1C#CCCO
InChIInChI=1S/C16H20N2O2S/c19-9-2-1-4-14-5-3-8-17-15(14)16(20)18-12-13-6-10-21-11-7-13/h3,5,8,13,19H,2,6-7,9-12H2,(H,18,20)
InChIKeyUBXNXBUEWYSHON-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-3-(4-hydroxybut-1-ynyl)pyridine-2-carboxamide
CID 107520618
3-(3-hydroxyprop-1-ynyl)-N-[(4-methylcyclohexyl)methyl]pyridine-2-carboxamide
CID 107522403
N-(2-butoxyethyl)-3-(4-hydroxybut-1-ynyl)pyridine-2-carboxamide
CID 107522126
3-(4-hydroxybut-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-2-carboxamide
CID 107521470
3-(3-hydroxyprop-1-ynyl)-N-(thiolan-3-yl)pyridine-2-carboxamide
CID 107523343
3-(4-hydroxybut-1-ynyl)-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-2-carboxamide
CID 107522402
N-[3-(ethylamino)-3-oxopropyl]-3-(4-hydroxybut-1-ynyl)pyridine-2-carboxamide
CID 107523109
3-(4-hydroxybut-1-ynyl)-N-(3-methyl-2-pyridinyl)pyridine-2-carboxamide
CID 107521173
N-(furan-3-ylmethyl)-3-(4-hydroxybut-1-ynyl)pyridine-2-carboxamide
CID 107523249
3-(4-hydroxybut-1-ynyl)-N-(4-methyl-3-pyridinyl)pyridine-2-carboxamide
CID 107522429
3-(4-hydroxybut-1-ynyl)-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide
CID 107522619
3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 107523143

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(thian-4-ylmethyl)pyridine-2-carboxamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(thian-4-ylmethyl)pyridine-2-carboxamide (CID 107523183) is 3-(4-hydroxybut-1-ynyl)-N-(thian-4-ylmethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-(thian-4-ylmethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-(thian-4-ylmethyl)pyridine-2-carboxamide is O=C(NCC1CCSCC1)c1ncccc1C#CCCO.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-(thian-4-ylmethyl)pyridine-2-carboxamide?
The InChIKey is UBXNXBUEWYSHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c19-9-2-1-4-14-5-3-8-17-15(14)16(20)18-12-13-6-10-21-11-7-13/h3,5,8,13,19H,2,6-7,9-12H2,(H,18,20).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-(thian-4-ylmethyl)pyridine-2-carboxamide?
3-(4-hydroxybut-1-ynyl)-N-(thian-4-ylmethyl)pyridine-2-carboxamide has a molecular weight of 304.42 g/mol, XLogP of 1.69, 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-(thian-4-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 107523183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).