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N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide

C24H20FN3OS — CID 53088887

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(C2=Nc3ccccc3N=C(SCC(=O)Nc3cccc(F)c3)C2)cc1
InChIInChI=1S/C24H20FN3OS/c1-16-9-11-17(12-10-16)22-14-24(28-21-8-3-2-7-20(21)27-22)30-15-23(29)26-19-6-4-5-18(25)13-19/h2-13H,14-15H2,1H3,(H,26,29)
InChIKeyKKZPGVCRHMODNH-UHFFFAOYSA-N
MW417.51 g/mol
LogP6.06
Rot. Bonds4

About N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide

N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (PubChem CID 53088887) has the molecular formula C24H20FN3OS and a molecular weight of 417.51 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
PubChem CID53088887
Molecular FormulaC24H20FN3OS
Molecular Weight417.51 g/mol
Exact Mass417.13
IUPAC NameN-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(C2=Nc3ccccc3N=C(SCC(=O)Nc3cccc(F)c3)C2)cc1
InChIInChI=1S/C24H20FN3OS/c1-16-9-11-17(12-10-16)22-14-24(28-21-8-3-2-7-20(21)27-22)30-15-23(29)26-19-6-4-5-18(25)13-19/h2-13H,14-15H2,1H3,(H,26,29)
InChIKeyKKZPGVCRHMODNH-UHFFFAOYSA-N
XLogP6.06
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (CID 53088887) is N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is Cc1ccc(C2=Nc3ccccc3N=C(SCC(=O)Nc3cccc(F)c3)C2)cc1.
What is the InChIKey of N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The InChIKey is KKZPGVCRHMODNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3OS/c1-16-9-11-17(12-10-16)22-14-24(28-21-8-3-2-7-20(21)27-22)30-15-23(29)26-19-6-4-5-18(25)13-19/h2-13H,14-15H2,1H3,(H,26,29).
What are the key properties of N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide has a molecular weight of 417.51 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 53088887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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