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

C24H20FN3O2S — CID 53034617

IUPACN-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(C2=Nc3ccccc3N=C(SCC(=O)Nc3ccccc3F)C2)cc1
InChIInChI=1S/C24H20FN3O2S/c1-30-17-12-10-16(11-13-17)22-14-24(28-21-9-5-4-8-20(21)26-22)31-15-23(29)27-19-7-3-2-6-18(19)25/h2-13H,14-15H2,1H3,(H,27,29)
InChIKeyZINYHUAMKFOOER-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.76
Rot. Bonds5

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

N-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (PubChem CID 53034617) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
PubChem CID53034617
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC NameN-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(C2=Nc3ccccc3N=C(SCC(=O)Nc3ccccc3F)C2)cc1
InChIInChI=1S/C24H20FN3O2S/c1-30-17-12-10-16(11-13-17)22-14-24(28-21-9-5-4-8-20(21)26-22)31-15-23(29)27-19-7-3-2-6-18(19)25/h2-13H,14-15H2,1H3,(H,27,29)
InChIKeyZINYHUAMKFOOER-UHFFFAOYSA-N
XLogP5.76
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 53088923
N-(4-fluoro-3-methylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088960
N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088931
N-(4-ethylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088946
N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109520
N-(2,5-dimethoxyphenyl)-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109544
2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 53043245
2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109521
N-(4-methoxyphenyl)-2-[(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53043541
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1160644
N-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 22579083
N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088887

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (CID 53034617) is N-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is COc1ccc(C2=Nc3ccccc3N=C(SCC(=O)Nc3ccccc3F)C2)cc1.
What is the InChIKey of N-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The InChIKey is ZINYHUAMKFOOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c1-30-17-12-10-16(11-13-17)22-14-24(28-21-9-5-4-8-20(21)26-22)31-15-23(29)27-19-7-3-2-6-18(19)25/h2-13H,14-15H2,1H3,(H,27,29).
What are the key properties of N-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
N-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide has a molecular weight of 433.51 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 53034617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).