4-amino-N-[1-[3-(dimethylamino)propylamino]-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]benzamide

C18H28N4O2S — CID 126553110

IUPAC4-amino-N-[1-[3-(dimethylamino)propylamino]-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]benzamide
SMILESC=CCSCC(NC(=O)c1ccc(N)cc1)C(=O)NCCCN(C)C
InChIInChI=1S/C18H28N4O2S/c1-4-12-25-13-16(18(24)20-10-5-11-22(2)3)21-17(23)14-6-8-15(19)9-7-14/h4,6-9,16H,1,5,10-13,19H2,2-3H3,(H,20,24)(H,21,23)
InChIKeyYNWANWGFJABPGI-UHFFFAOYSA-N
MW364.52 g/mol
LogP1.35
Rot. Bonds11

About 4-amino-N-[1-[3-(dimethylamino)propylamino]-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]benzamide

4-amino-N-[1-[3-(dimethylamino)propylamino]-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]benzamide (PubChem CID 126553110) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is 4-amino-N-[1-[3-(dimethylamino)propylamino]-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-amino-N-[1-[3-(dimethylamino)propylamino]-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]benzamide
PubChem CID126553110
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name4-amino-N-[1-[3-(dimethylamino)propylamino]-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]benzamide
SMILESC=CCSCC(NC(=O)c1ccc(N)cc1)C(=O)NCCCN(C)C
InChIInChI=1S/C18H28N4O2S/c1-4-12-25-13-16(18(24)20-10-5-11-22(2)3)21-17(23)14-6-8-15(19)9-7-14/h4,6-9,16H,1,5,10-13,19H2,2-3H3,(H,20,24)(H,21,23)
InChIKeyYNWANWGFJABPGI-UHFFFAOYSA-N
XLogP1.35
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[3-(dimethylamino)propylamino]-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]benzamide?
The IUPAC name of 4-amino-N-[1-[3-(dimethylamino)propylamino]-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]benzamide (CID 126553110) is 4-amino-N-[1-[3-(dimethylamino)propylamino]-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]benzamide.
What is the SMILES notation for 4-amino-N-[1-[3-(dimethylamino)propylamino]-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]benzamide?
The canonical SMILES for 4-amino-N-[1-[3-(dimethylamino)propylamino]-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]benzamide is C=CCSCC(NC(=O)c1ccc(N)cc1)C(=O)NCCCN(C)C.
What is the InChIKey of 4-amino-N-[1-[3-(dimethylamino)propylamino]-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]benzamide?
The InChIKey is YNWANWGFJABPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-4-12-25-13-16(18(24)20-10-5-11-22(2)3)21-17(23)14-6-8-15(19)9-7-14/h4,6-9,16H,1,5,10-13,19H2,2-3H3,(H,20,24)(H,21,23).
What are the key properties of 4-amino-N-[1-[3-(dimethylamino)propylamino]-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]benzamide?
4-amino-N-[1-[3-(dimethylamino)propylamino]-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]benzamide has a molecular weight of 364.52 g/mol, XLogP of 1.35, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-[3-(dimethylamino)propylamino]-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]benzamide is sourced from PubChem (CID 126553110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).