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

C25H22FN3OS — CID 22579083

IUPACN-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSC2=Nc3ccccc3N=C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C25H22FN3OS/c1-2-17-7-13-20(14-8-17)27-24(30)16-31-25-15-23(18-9-11-19(26)12-10-18)28-21-5-3-4-6-22(21)29-25/h3-14H,2,15-16H2,1H3,(H,27,30)
InChIKeyZLPDPDKZDGNFIB-UHFFFAOYSA-N
MW431.54 g/mol
LogP6.31
Rot. Bonds5

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

N-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (PubChem CID 22579083) has the molecular formula C25H22FN3OS and a molecular weight of 431.54 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
PubChem CID22579083
Molecular FormulaC25H22FN3OS
Molecular Weight431.54 g/mol
Exact Mass431.15
IUPAC NameN-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSC2=Nc3ccccc3N=C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C25H22FN3OS/c1-2-17-7-13-20(14-8-17)27-24(30)16-31-25-15-23(18-9-11-19(26)12-10-18)28-21-5-3-4-6-22(21)29-25/h3-14H,2,15-16H2,1H3,(H,27,30)
InChIKeyZLPDPDKZDGNFIB-UHFFFAOYSA-N
XLogP6.31
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088946
N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088887
2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 53043246
2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 53109584
2-[[2-(4-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 53089001
N-(4-fluoro-3-methylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088960
N-(3-chlorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088884
N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109627
N-(3-acetylphenyl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53088848
ethyl 4-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate
CID 53109409
N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53109417
N-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53008467

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (CID 22579083) is N-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSC2=Nc3ccccc3N=C(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The InChIKey is ZLPDPDKZDGNFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3OS/c1-2-17-7-13-20(14-8-17)27-24(30)16-31-25-15-23(18-9-11-19(26)12-10-18)28-21-5-3-4-6-22(21)29-25/h3-14H,2,15-16H2,1H3,(H,27,30).
What are the key properties of N-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide has a molecular weight of 431.54 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 22579083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).