N-(3-amino-3-sulfanylidenepropyl)-3-(4-ethoxypiperidin-1-yl)-N-methylpropanamide

C14H27N3O2S — CID 61220713

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-(4-ethoxypiperidin-1-yl)-N-methylpropanamide
SMILESCCOC1CCN(CCC(=O)N(C)CCC(N)=S)CC1
InChIInChI=1S/C14H27N3O2S/c1-3-19-12-4-9-17(10-5-12)11-7-14(18)16(2)8-6-13(15)20/h12H,3-11H2,1-2H3,(H2,15,20)
InChIKeyOATVPDGJQJHMCT-UHFFFAOYSA-N
MW301.46 g/mol
LogP1.01
Rot. Bonds8

About N-(3-amino-3-sulfanylidenepropyl)-3-(4-ethoxypiperidin-1-yl)-N-methylpropanamide

N-(3-amino-3-sulfanylidenepropyl)-3-(4-ethoxypiperidin-1-yl)-N-methylpropanamide (PubChem CID 61220713) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-(4-ethoxypiperidin-1-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-(4-ethoxypiperidin-1-yl)-N-methylpropanamide
PubChem CID61220713
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-(4-ethoxypiperidin-1-yl)-N-methylpropanamide
SMILESCCOC1CCN(CCC(=O)N(C)CCC(N)=S)CC1
InChIInChI=1S/C14H27N3O2S/c1-3-19-12-4-9-17(10-5-12)11-7-14(18)16(2)8-6-13(15)20/h12H,3-11H2,1-2H3,(H2,15,20)
InChIKeyOATVPDGJQJHMCT-UHFFFAOYSA-N
XLogP1.01
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-(4-ethoxypiperidin-1-yl)-N-methylpropanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-(4-ethoxypiperidin-1-yl)-N-methylpropanamide (CID 61220713) is N-(3-amino-3-sulfanylidenepropyl)-3-(4-ethoxypiperidin-1-yl)-N-methylpropanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-(4-ethoxypiperidin-1-yl)-N-methylpropanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-(4-ethoxypiperidin-1-yl)-N-methylpropanamide is CCOC1CCN(CCC(=O)N(C)CCC(N)=S)CC1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-(4-ethoxypiperidin-1-yl)-N-methylpropanamide?
The InChIKey is OATVPDGJQJHMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c1-3-19-12-4-9-17(10-5-12)11-7-14(18)16(2)8-6-13(15)20/h12H,3-11H2,1-2H3,(H2,15,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-(4-ethoxypiperidin-1-yl)-N-methylpropanamide?
N-(3-amino-3-sulfanylidenepropyl)-3-(4-ethoxypiperidin-1-yl)-N-methylpropanamide has a molecular weight of 301.46 g/mol, XLogP of 1.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-3-(4-ethoxypiperidin-1-yl)-N-methylpropanamide is sourced from PubChem (CID 61220713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).