N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide

C12H14N2O2S — CID 102821240

IUPACN-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1cc(C#CCCO)ccn1
InChIInChI=1S/C12H14N2O2S/c1-17-9-12(16)14-11-8-10(5-6-13-11)4-2-3-7-15/h5-6,8,15H,3,7,9H2,1H3,(H,13,14,16)
InChIKeyFTCSTNYASQLRMC-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.12
Rot. Bonds4

About N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide

N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide (PubChem CID 102821240) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide
PubChem CID102821240
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC NameN-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1cc(C#CCCO)ccn1
InChIInChI=1S/C12H14N2O2S/c1-17-9-12(16)14-11-8-10(5-6-13-11)4-2-3-7-15/h5-6,8,15H,3,7,9H2,1H3,(H,13,14,16)
InChIKeyFTCSTNYASQLRMC-UHFFFAOYSA-N
XLogP1.12
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.12
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

2-ethoxy-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]acetamide
CID 102821194
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide
CID 60804215
4,4,4-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]butanamide
CID 102821162
4-ethoxy-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]butanamide
CID 102821220
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]cyclopentanecarboxamide
CID 102821245
4-chloro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide
CID 102821179
1-ethyl-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]cyclopentane-1-carboxamide
CID 102821143
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 102821209
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-(thian-4-yl)acetamide
CID 102821142
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-4,5-dimethylthiophene-2-carboxamide
CID 102821106
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]ethanesulfonamide
CID 102821679
4-[2-(methylsulfamoylamino)-4-pyridinyl]but-3-yn-1-ol
CID 102821691

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide?
The IUPAC name of N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide (CID 102821240) is N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide is CSCC(=O)Nc1cc(C#CCCO)ccn1.
What is the InChIKey of N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide?
The InChIKey is FTCSTNYASQLRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-17-9-12(16)14-11-8-10(5-6-13-11)4-2-3-7-15/h5-6,8,15H,3,7,9H2,1H3,(H,13,14,16).
What are the key properties of N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide?
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide has a molecular weight of 250.32 g/mol, XLogP of 1.12, 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-methylsulfanylacetamide is sourced from PubChem (CID 102821240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).