5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide

C15H18N2O2S — CID 80612844

IUPAC5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide
SMILESO=C(NCC1CCCCS1)c1ccc(C#CCO)cn1
InChIInChI=1S/C15H18N2O2S/c18-8-3-4-12-6-7-14(16-10-12)15(19)17-11-13-5-1-2-9-20-13/h6-7,10,13,18H,1-2,5,8-9,11H2,(H,17,19)
InChIKeyURSAMIUNUUTTSI-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.44
Rot. Bonds3

About 5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide

5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide (PubChem CID 80612844) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide
PubChem CID80612844
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide
SMILESO=C(NCC1CCCCS1)c1ccc(C#CCO)cn1
InChIInChI=1S/C15H18N2O2S/c18-8-3-4-12-6-7-14(16-10-12)15(19)17-11-13-5-1-2-9-20-13/h6-7,10,13,18H,1-2,5,8-9,11H2,(H,17,19)
InChIKeyURSAMIUNUUTTSI-UHFFFAOYSA-N
XLogP1.44
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.44
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 5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide (CID 80612844) is 5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide is O=C(NCC1CCCCS1)c1ccc(C#CCO)cn1.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide?
The InChIKey is URSAMIUNUUTTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c18-8-3-4-12-6-7-14(16-10-12)15(19)17-11-13-5-1-2-9-20-13/h6-7,10,13,18H,1-2,5,8-9,11H2,(H,17,19).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide?
5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide has a molecular weight of 290.39 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 80612844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).