N-(3-amino-3-sulfanylidenepropyl)-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methylpropanamide

C15H28N4OS — CID 79918805

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methylpropanamide
SMILESCN(CCC(N)=S)C(=O)CCN1CCN2CCCCC2C1
InChIInChI=1S/C15H28N4OS/c1-17(8-5-14(16)21)15(20)6-9-18-10-11-19-7-3-2-4-13(19)12-18/h13H,2-12H2,1H3,(H2,16,21)
InChIKeyOMQKBEMKSWNMCP-UHFFFAOYSA-N
MW312.48 g/mol
LogP0.68
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methylpropanamide

N-(3-amino-3-sulfanylidenepropyl)-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methylpropanamide (PubChem CID 79918805) has the molecular formula C15H28N4OS and a molecular weight of 312.48 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methylpropanamide
PubChem CID79918805
Molecular FormulaC15H28N4OS
Molecular Weight312.48 g/mol
Exact Mass312.20
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methylpropanamide
SMILESCN(CCC(N)=S)C(=O)CCN1CCN2CCCCC2C1
InChIInChI=1S/C15H28N4OS/c1-17(8-5-14(16)21)15(20)6-9-18-10-11-19-7-3-2-4-13(19)12-18/h13H,2-12H2,1H3,(H2,16,21)
InChIKeyOMQKBEMKSWNMCP-UHFFFAOYSA-N
XLogP0.68
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methylpropanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methylpropanamide (CID 79918805) is N-(3-amino-3-sulfanylidenepropyl)-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methylpropanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methylpropanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methylpropanamide is CN(CCC(N)=S)C(=O)CCN1CCN2CCCCC2C1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methylpropanamide?
The InChIKey is OMQKBEMKSWNMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4OS/c1-17(8-5-14(16)21)15(20)6-9-18-10-11-19-7-3-2-4-13(19)12-18/h13H,2-12H2,1H3,(H2,16,21).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methylpropanamide?
N-(3-amino-3-sulfanylidenepropyl)-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methylpropanamide has a molecular weight of 312.48 g/mol, XLogP of 0.68, 6 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-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methylpropanamide is sourced from PubChem (CID 79918805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).