2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide

C27H27N3O2S — CID 53109521

IUPAC2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCOc1ccc(C2=Nc3cc(C)c(C)cc3N=C(SCC(=O)Nc3cccc(C)c3)C2)cc1
InChIInChI=1S/C27H27N3O2S/c1-17-6-5-7-21(12-17)28-26(31)16-33-27-15-23(20-8-10-22(32-4)11-9-20)29-24-13-18(2)19(3)14-25(24)30-27/h5-14H,15-16H2,1-4H3,(H,28,31)
InChIKeyRIYMCEHPRDTIRO-UHFFFAOYSA-N
MW457.60 g/mol
LogP6.55
Rot. Bonds5

About 2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 53109521) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID53109521
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCOc1ccc(C2=Nc3cc(C)c(C)cc3N=C(SCC(=O)Nc3cccc(C)c3)C2)cc1
InChIInChI=1S/C27H27N3O2S/c1-17-6-5-7-21(12-17)28-26(31)16-33-27-15-23(20-8-10-22(32-4)11-9-20)29-24-13-18(2)19(3)14-25(24)30-27/h5-14H,15-16H2,1-4H3,(H,28,31)
InChIKeyRIYMCEHPRDTIRO-UHFFFAOYSA-N
XLogP6.55
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109483
2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109641
N-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109459
N-(4-methoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109620
N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088931
N-(4-fluoro-3-methylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088960
2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 53109461
N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109520
N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109627
N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53109417
2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 53088923
N-(2,5-dimethoxyphenyl)-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109544

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 53109521) is 2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide is COc1ccc(C2=Nc3cc(C)c(C)cc3N=C(SCC(=O)Nc3cccc(C)c3)C2)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is RIYMCEHPRDTIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-17-6-5-7-21(12-17)28-26(31)16-33-27-15-23(20-8-10-22(32-4)11-9-20)29-24-13-18(2)19(3)14-25(24)30-27/h5-14H,15-16H2,1-4H3,(H,28,31).
What are the key properties of 2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 457.60 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 53109521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).