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

C27H26ClN3O2S — CID 53109645

IUPACN-(3-chloro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCOc1cccc(C2=Nc3cc(C)c(C)cc3N=C(SCC(=O)Nc3cccc(Cl)c3C)C2)c1
InChIInChI=1S/C27H26ClN3O2S/c1-16-11-24-25(12-17(16)2)31-27(14-23(29-24)19-7-5-8-20(13-19)33-4)34-15-26(32)30-22-10-6-9-21(28)18(22)3/h5-13H,14-15H2,1-4H3,(H,30,32)
InChIKeyHHXSOYQMBCEBSX-UHFFFAOYSA-N
MW492.04 g/mol
LogP7.20
Rot. Bonds5

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

N-(3-chloro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (PubChem CID 53109645) has the molecular formula C27H26ClN3O2S and a molecular weight of 492.04 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
PubChem CID53109645
Molecular FormulaC27H26ClN3O2S
Molecular Weight492.04 g/mol
Exact Mass491.14
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCOc1cccc(C2=Nc3cc(C)c(C)cc3N=C(SCC(=O)Nc3cccc(Cl)c3C)C2)c1
InChIInChI=1S/C27H26ClN3O2S/c1-16-11-24-25(12-17(16)2)31-27(14-23(29-24)19-7-5-8-20(13-19)33-4)34-15-26(32)30-22-10-6-9-21(28)18(22)3/h5-13H,14-15H2,1-4H3,(H,30,32)
InChIKeyHHXSOYQMBCEBSX-UHFFFAOYSA-N
XLogP7.20
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.04
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109620
2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109641
N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109627
methyl 2-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate
CID 53109413
N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109520
2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109521
2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 53088923
N-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109459
2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 53043245
2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 53109561
N-(5-chloro-2-methoxyphenyl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53043236
N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53043551

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (CID 53109645) is N-(3-chloro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is COc1cccc(C2=Nc3cc(C)c(C)cc3N=C(SCC(=O)Nc3cccc(Cl)c3C)C2)c1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The InChIKey is HHXSOYQMBCEBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2S/c1-16-11-24-25(12-17(16)2)31-27(14-23(29-24)19-7-5-8-20(13-19)33-4)34-15-26(32)30-22-10-6-9-21(28)18(22)3/h5-13H,14-15H2,1-4H3,(H,30,32).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide has a molecular weight of 492.04 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 53109645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).