3-acetamido-N-[3-(dipropylamino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide

C24H32FN3O2S — CID 20967928

IUPAC3-acetamido-N-[3-(dipropylamino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide
SMILESCCCN(CCC)CCCNC(=O)c1ccc(Sc2ccc(F)cc2)c(NC(C)=O)c1
InChIInChI=1S/C24H32FN3O2S/c1-4-14-28(15-5-2)16-6-13-26-24(30)19-7-12-23(22(17-19)27-18(3)29)31-21-10-8-20(25)9-11-21/h7-12,17H,4-6,13-16H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyJUGKEMFMHZASGN-UHFFFAOYSA-N
MW445.60 g/mol
LogP5.18
Rot. Bonds12

About 3-acetamido-N-[3-(dipropylamino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide

3-acetamido-N-[3-(dipropylamino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide (PubChem CID 20967928) has the molecular formula C24H32FN3O2S and a molecular weight of 445.60 g/mol. Its IUPAC name is 3-acetamido-N-[3-(dipropylamino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide.

Molecular Properties

Compound Name3-acetamido-N-[3-(dipropylamino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide
PubChem CID20967928
Molecular FormulaC24H32FN3O2S
Molecular Weight445.60 g/mol
Exact Mass445.22
IUPAC Name3-acetamido-N-[3-(dipropylamino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide
SMILESCCCN(CCC)CCCNC(=O)c1ccc(Sc2ccc(F)cc2)c(NC(C)=O)c1
InChIInChI=1S/C24H32FN3O2S/c1-4-14-28(15-5-2)16-6-13-26-24(30)19-7-12-23(22(17-19)27-18(3)29)31-21-10-8-20(25)9-11-21/h7-12,17H,4-6,13-16H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyJUGKEMFMHZASGN-UHFFFAOYSA-N
XLogP5.18
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-acetamido-N-[3-(dipropylamino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide?
The IUPAC name of 3-acetamido-N-[3-(dipropylamino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide (CID 20967928) is 3-acetamido-N-[3-(dipropylamino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide.
What is the SMILES notation for 3-acetamido-N-[3-(dipropylamino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide?
The canonical SMILES for 3-acetamido-N-[3-(dipropylamino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide is CCCN(CCC)CCCNC(=O)c1ccc(Sc2ccc(F)cc2)c(NC(C)=O)c1.
What is the InChIKey of 3-acetamido-N-[3-(dipropylamino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide?
The InChIKey is JUGKEMFMHZASGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O2S/c1-4-14-28(15-5-2)16-6-13-26-24(30)19-7-12-23(22(17-19)27-18(3)29)31-21-10-8-20(25)9-11-21/h7-12,17H,4-6,13-16H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of 3-acetamido-N-[3-(dipropylamino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide?
3-acetamido-N-[3-(dipropylamino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide has a molecular weight of 445.60 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[3-(dipropylamino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide is sourced from PubChem (CID 20967928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).