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

C25H23N3OS — CID 53088869

IUPACN-benzyl-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(C2=Nc3ccccc3N=C(SCC(=O)NCc3ccccc3)C2)cc1
InChIInChI=1S/C25H23N3OS/c1-18-11-13-20(14-12-18)23-15-25(28-22-10-6-5-9-21(22)27-23)30-17-24(29)26-16-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,26,29)
InChIKeyXYOJUTNXYCRNAT-UHFFFAOYSA-N
MW413.55 g/mol
LogP5.60
Rot. Bonds5

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

N-benzyl-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (PubChem CID 53088869) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is N-benzyl-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
PubChem CID53088869
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC NameN-benzyl-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(C2=Nc3ccccc3N=C(SCC(=O)NCc3ccccc3)C2)cc1
InChIInChI=1S/C25H23N3OS/c1-18-11-13-20(14-12-18)23-15-25(28-22-10-6-5-9-21(22)27-23)30-17-24(29)26-16-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,26,29)
InChIKeyXYOJUTNXYCRNAT-UHFFFAOYSA-N
XLogP5.60
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 53089001
2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 53043566
N-(3-chlorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088884
N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088887
N-[(2-chlorophenyl)methyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53109438
2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 53109561
N-[(2-chlorophenyl)methyl]-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109559
N-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 22579083
2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 53088923
N-(3-acetylphenyl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53088848
2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109483
N-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53034617

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (CID 53088869) is N-benzyl-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is Cc1ccc(C2=Nc3ccccc3N=C(SCC(=O)NCc3ccccc3)C2)cc1.
What is the InChIKey of N-benzyl-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The InChIKey is XYOJUTNXYCRNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-18-11-13-20(14-12-18)23-15-25(28-22-10-6-5-9-21(22)27-23)30-17-24(29)26-16-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,26,29).
What are the key properties of N-benzyl-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
N-benzyl-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide has a molecular weight of 413.55 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 53088869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).