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

C27H26ClN3OS — CID 53109579

IUPAC2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC2=Nc3cc(C)c(C)cc3N=C(c3ccc(Cl)cc3)C2)cc1C
InChIInChI=1S/C27H26ClN3OS/c1-16-5-10-22(11-17(16)2)29-26(32)15-33-27-14-23(20-6-8-21(28)9-7-20)30-24-12-18(3)19(4)13-25(24)31-27/h5-13H,14-15H2,1-4H3,(H,29,32)
InChIKeyVKXIRMHQYVCQGO-UHFFFAOYSA-N
MW476.05 g/mol
LogP7.50
Rot. Bonds4

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

2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 53109579) has the molecular formula C27H26ClN3OS and a molecular weight of 476.05 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID53109579
Molecular FormulaC27H26ClN3OS
Molecular Weight476.05 g/mol
Exact Mass475.15
IUPAC Name2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC2=Nc3cc(C)c(C)cc3N=C(c3ccc(Cl)cc3)C2)cc1C
InChIInChI=1S/C27H26ClN3OS/c1-16-5-10-22(11-17(16)2)29-26(32)15-33-27-14-23(20-6-8-21(28)9-7-20)30-24-12-18(3)19(4)13-25(24)31-27/h5-13H,14-15H2,1-4H3,(H,29,32)
InChIKeyVKXIRMHQYVCQGO-UHFFFAOYSA-N
XLogP7.50
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.05
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53109417
2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 53109584
N-(3-chloro-4-methylphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109473
2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 53043566
2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109483
2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 53109461
N-(3-chlorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088884
N-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109459
N-(4-fluoro-3-methylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088960
2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109521
N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53043551
ethyl 4-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate
CID 53109409

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (CID 53109579) is 2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSC2=Nc3cc(C)c(C)cc3N=C(c3ccc(Cl)cc3)C2)cc1C.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is VKXIRMHQYVCQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3OS/c1-16-5-10-22(11-17(16)2)29-26(32)15-33-27-14-23(20-6-8-21(28)9-7-20)30-24-12-18(3)19(4)13-25(24)31-27/h5-13H,14-15H2,1-4H3,(H,29,32).
What are the key properties of 2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 476.05 g/mol, XLogP of 7.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 53109579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).