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

C27H26ClN3OS — CID 53109473

IUPACN-(3-chloro-4-methylphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(C2=Nc3cc(C)c(C)cc3N=C(SCC(=O)Nc3ccc(C)c(Cl)c3)C2)cc1
InChIInChI=1S/C27H26ClN3OS/c1-16-5-8-20(9-6-16)23-14-27(31-25-12-19(4)18(3)11-24(25)30-23)33-15-26(32)29-21-10-7-17(2)22(28)13-21/h5-13H,14-15H2,1-4H3,(H,29,32)
InChIKeyMREVFMKIFNVACM-UHFFFAOYSA-N
MW476.05 g/mol
LogP7.50
Rot. Bonds4

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

N-(3-chloro-4-methylphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (PubChem CID 53109473) has the molecular formula C27H26ClN3OS and a molecular weight of 476.05 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
PubChem CID53109473
Molecular FormulaC27H26ClN3OS
Molecular Weight476.05 g/mol
Exact Mass475.15
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(C2=Nc3cc(C)c(C)cc3N=C(SCC(=O)Nc3ccc(C)c(Cl)c3)C2)cc1
InChIInChI=1S/C27H26ClN3OS/c1-16-5-8-20(9-6-16)23-14-27(31-25-12-19(4)18(3)11-24(25)30-23)33-15-26(32)29-21-10-7-17(2)22(28)13-21/h5-13H,14-15H2,1-4H3,(H,29,32)
InChIKeyMREVFMKIFNVACM-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

2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 53109579
2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109483
N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53109417
2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 53109461
2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 53109584
N-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109459
N-(3-chlorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088884
2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109521
N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088887
2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 53043566
ethyl 4-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate
CID 53109409
2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109641

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (CID 53109473) is N-(3-chloro-4-methylphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is Cc1ccc(C2=Nc3cc(C)c(C)cc3N=C(SCC(=O)Nc3ccc(C)c(Cl)c3)C2)cc1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The InChIKey is MREVFMKIFNVACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3OS/c1-16-5-8-20(9-6-16)23-14-27(31-25-12-19(4)18(3)11-24(25)30-23)33-15-26(32)29-21-10-7-17(2)22(28)13-21/h5-13H,14-15H2,1-4H3,(H,29,32).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]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 N-(3-chloro-4-methylphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 53109473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).