4-methyl-4-[methyl-[2-(pyridin-4-ylmethoxy)ethyl]amino]pent-2-ynethioic S-acid

C15H20N2O2S — CID 175220442

IUPAC4-methyl-4-[methyl-[2-(pyridin-4-ylmethoxy)ethyl]amino]pent-2-ynethioic S-acid
SMILESCN(CCOCc1ccncc1)C(C)(C)C#CC(=O)S
InChIInChI=1S/C15H20N2O2S/c1-15(2,7-4-14(18)20)17(3)10-11-19-12-13-5-8-16-9-6-13/h5-6,8-9H,10-12H2,1-3H3,(H,18,20)
InChIKeyKHCAPHGMCFIEDC-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.77
Rot. Bonds6

About 4-methyl-4-[methyl-[2-(pyridin-4-ylmethoxy)ethyl]amino]pent-2-ynethioic S-acid

4-methyl-4-[methyl-[2-(pyridin-4-ylmethoxy)ethyl]amino]pent-2-ynethioic S-acid (PubChem CID 175220442) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-methyl-4-[methyl-[2-(pyridin-4-ylmethoxy)ethyl]amino]pent-2-ynethioic S-acid.

Molecular Properties

Compound Name4-methyl-4-[methyl-[2-(pyridin-4-ylmethoxy)ethyl]amino]pent-2-ynethioic S-acid
PubChem CID175220442
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name4-methyl-4-[methyl-[2-(pyridin-4-ylmethoxy)ethyl]amino]pent-2-ynethioic S-acid
SMILESCN(CCOCc1ccncc1)C(C)(C)C#CC(=O)S
InChIInChI=1S/C15H20N2O2S/c1-15(2,7-4-14(18)20)17(3)10-11-19-12-13-5-8-16-9-6-13/h5-6,8-9H,10-12H2,1-3H3,(H,18,20)
InChIKeyKHCAPHGMCFIEDC-UHFFFAOYSA-N
XLogP1.77
TPSA42.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[methyl-[2-(pyridin-4-ylmethoxy)ethyl]amino]pent-2-ynethioic S-acid?
The IUPAC name of 4-methyl-4-[methyl-[2-(pyridin-4-ylmethoxy)ethyl]amino]pent-2-ynethioic S-acid (CID 175220442) is 4-methyl-4-[methyl-[2-(pyridin-4-ylmethoxy)ethyl]amino]pent-2-ynethioic S-acid.
What is the SMILES notation for 4-methyl-4-[methyl-[2-(pyridin-4-ylmethoxy)ethyl]amino]pent-2-ynethioic S-acid?
The canonical SMILES for 4-methyl-4-[methyl-[2-(pyridin-4-ylmethoxy)ethyl]amino]pent-2-ynethioic S-acid is CN(CCOCc1ccncc1)C(C)(C)C#CC(=O)S.
What is the InChIKey of 4-methyl-4-[methyl-[2-(pyridin-4-ylmethoxy)ethyl]amino]pent-2-ynethioic S-acid?
The InChIKey is KHCAPHGMCFIEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-15(2,7-4-14(18)20)17(3)10-11-19-12-13-5-8-16-9-6-13/h5-6,8-9H,10-12H2,1-3H3,(H,18,20).
What are the key properties of 4-methyl-4-[methyl-[2-(pyridin-4-ylmethoxy)ethyl]amino]pent-2-ynethioic S-acid?
4-methyl-4-[methyl-[2-(pyridin-4-ylmethoxy)ethyl]amino]pent-2-ynethioic S-acid has a molecular weight of 292.40 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[methyl-[2-(pyridin-4-ylmethoxy)ethyl]amino]pent-2-ynethioic S-acid is sourced from PubChem (CID 175220442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).