N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide

C16H20N2O2S — CID 102821142

IUPACN-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide
SMILESO=C(CC1CCSCC1)Nc1cc(C#CCCO)ccn1
InChIInChI=1S/C16H20N2O2S/c19-8-2-1-3-13-4-7-17-15(11-13)18-16(20)12-14-5-9-21-10-6-14/h4,7,11,14,19H,2,5-6,8-10,12H2,(H,17,18,20)
InChIKeyVIVAQPYJWPGOKQ-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.29
Rot. Bonds4

About N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide

N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide (PubChem CID 102821142) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide
PubChem CID102821142
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC NameN-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide
SMILESO=C(CC1CCSCC1)Nc1cc(C#CCCO)ccn1
InChIInChI=1S/C16H20N2O2S/c19-8-2-1-3-13-4-7-17-15(11-13)18-16(20)12-14-5-9-21-10-6-14/h4,7,11,14,19H,2,5-6,8-10,12H2,(H,17,18,20)
InChIKeyVIVAQPYJWPGOKQ-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
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-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]cyclopentanecarboxamide
CID 102821245
N-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide
CID 83137597
N-(4-chloro-2-pyridinyl)-2-(thian-4-yl)acetamide
CID 115699481
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(thian-4-yl)acetamide
CID 83138086
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide
CID 102821240
4,4,4-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]butanamide
CID 102821162
2-ethoxy-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]acetamide
CID 102821194
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxane-2-carboxamide
CID 102821119
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-cyclopropylacetamide
CID 62915790
4-ethoxy-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]butanamide
CID 102821220
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methyloxolane-3-carboxamide
CID 102821114
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]cyclopropanecarboxamide
CID 102820910

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide?
The IUPAC name of N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide (CID 102821142) is N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide?
The canonical SMILES for N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide is O=C(CC1CCSCC1)Nc1cc(C#CCCO)ccn1.
What is the InChIKey of N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide?
The InChIKey is VIVAQPYJWPGOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c19-8-2-1-3-13-4-7-17-15(11-13)18-16(20)12-14-5-9-21-10-6-14/h4,7,11,14,19H,2,5-6,8-10,12H2,(H,17,18,20).
What are the key properties of N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide?
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide has a molecular weight of 304.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide is sourced from PubChem (CID 102821142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).