3-[2-(1-aminoethenylamino)ethylsulfanylmethyl]-N,N-dipropyl-4-pyridin-3-ylpent-4-enamide

C21H34N4OS — CID 142066380

IUPAC3-[2-(1-aminoethenylamino)ethylsulfanylmethyl]-N,N-dipropyl-4-pyridin-3-ylpent-4-enamide
SMILESC=C(N)NCCSCC(CC(=O)N(CCC)CCC)C(=C)c1cccnc1
InChIInChI=1S/C21H34N4OS/c1-5-11-25(12-6-2)21(26)14-20(16-27-13-10-24-18(4)22)17(3)19-8-7-9-23-15-19/h7-9,15,20,24H,3-6,10-14,16,22H2,1-2H3
InChIKeyLWWXXXUKUQVCAW-UHFFFAOYSA-N
MW390.60 g/mol
LogP3.50
Rot. Bonds14

About 3-[2-(1-aminoethenylamino)ethylsulfanylmethyl]-N,N-dipropyl-4-pyridin-3-ylpent-4-enamide

3-[2-(1-aminoethenylamino)ethylsulfanylmethyl]-N,N-dipropyl-4-pyridin-3-ylpent-4-enamide (PubChem CID 142066380) has the molecular formula C21H34N4OS and a molecular weight of 390.60 g/mol. Its IUPAC name is 3-[2-(1-aminoethenylamino)ethylsulfanylmethyl]-N,N-dipropyl-4-pyridin-3-ylpent-4-enamide.

Molecular Properties

Compound Name3-[2-(1-aminoethenylamino)ethylsulfanylmethyl]-N,N-dipropyl-4-pyridin-3-ylpent-4-enamide
PubChem CID142066380
Molecular FormulaC21H34N4OS
Molecular Weight390.60 g/mol
Exact Mass390.25
IUPAC Name3-[2-(1-aminoethenylamino)ethylsulfanylmethyl]-N,N-dipropyl-4-pyridin-3-ylpent-4-enamide
SMILESC=C(N)NCCSCC(CC(=O)N(CCC)CCC)C(=C)c1cccnc1
InChIInChI=1S/C21H34N4OS/c1-5-11-25(12-6-2)21(26)14-20(16-27-13-10-24-18(4)22)17(3)19-8-7-9-23-15-19/h7-9,15,20,24H,3-6,10-14,16,22H2,1-2H3
InChIKeyLWWXXXUKUQVCAW-UHFFFAOYSA-N
XLogP3.50
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.60
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminoethenylamino)ethylsulfanylmethyl]-N,N-dipropyl-4-pyridin-3-ylpent-4-enamide?
The IUPAC name of 3-[2-(1-aminoethenylamino)ethylsulfanylmethyl]-N,N-dipropyl-4-pyridin-3-ylpent-4-enamide (CID 142066380) is 3-[2-(1-aminoethenylamino)ethylsulfanylmethyl]-N,N-dipropyl-4-pyridin-3-ylpent-4-enamide.
What is the SMILES notation for 3-[2-(1-aminoethenylamino)ethylsulfanylmethyl]-N,N-dipropyl-4-pyridin-3-ylpent-4-enamide?
The canonical SMILES for 3-[2-(1-aminoethenylamino)ethylsulfanylmethyl]-N,N-dipropyl-4-pyridin-3-ylpent-4-enamide is C=C(N)NCCSCC(CC(=O)N(CCC)CCC)C(=C)c1cccnc1.
What is the InChIKey of 3-[2-(1-aminoethenylamino)ethylsulfanylmethyl]-N,N-dipropyl-4-pyridin-3-ylpent-4-enamide?
The InChIKey is LWWXXXUKUQVCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4OS/c1-5-11-25(12-6-2)21(26)14-20(16-27-13-10-24-18(4)22)17(3)19-8-7-9-23-15-19/h7-9,15,20,24H,3-6,10-14,16,22H2,1-2H3.
What are the key properties of 3-[2-(1-aminoethenylamino)ethylsulfanylmethyl]-N,N-dipropyl-4-pyridin-3-ylpent-4-enamide?
3-[2-(1-aminoethenylamino)ethylsulfanylmethyl]-N,N-dipropyl-4-pyridin-3-ylpent-4-enamide has a molecular weight of 390.60 g/mol, XLogP of 3.50, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminoethenylamino)ethylsulfanylmethyl]-N,N-dipropyl-4-pyridin-3-ylpent-4-enamide is sourced from PubChem (CID 142066380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).