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

C28H29N3O3S — CID 53109459

IUPACN-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSC2=Nc3cc(C)c(C)cc3N=C(c3ccc(C)cc3)C2)cc(OC)c1
InChIInChI=1S/C28H29N3O3S/c1-17-6-8-20(9-7-17)24-15-28(31-26-11-19(3)18(2)10-25(26)30-24)35-16-27(32)29-21-12-22(33-4)14-23(13-21)34-5/h6-14H,15-16H2,1-5H3,(H,29,32)
InChIKeyIVNRPKAYWWWFKO-UHFFFAOYSA-N
MW487.63 g/mol
LogP6.56
Rot. Bonds6

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

N-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (PubChem CID 53109459) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
PubChem CID53109459
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSC2=Nc3cc(C)c(C)cc3N=C(c3ccc(C)cc3)C2)cc(OC)c1
InChIInChI=1S/C28H29N3O3S/c1-17-6-8-20(9-7-17)24-15-28(31-26-11-19(3)18(2)10-25(26)30-24)35-16-27(32)29-21-12-22(33-4)14-23(13-21)34-5/h6-14H,15-16H2,1-5H3,(H,29,32)
InChIKeyIVNRPKAYWWWFKO-UHFFFAOYSA-N
XLogP6.56
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109521
2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 53109461
2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109483
N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088931
N-(3-chloro-4-methylphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109473
2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109641
N-(4-methoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109620
N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109627
N-(2,5-dimethoxyphenyl)-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109544
N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109520
2-[[2-(4-chlorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 53109579
N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53109417

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (CID 53109459) is N-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is COc1cc(NC(=O)CSC2=Nc3cc(C)c(C)cc3N=C(c3ccc(C)cc3)C2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The InChIKey is IVNRPKAYWWWFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-17-6-8-20(9-7-17)24-15-28(31-26-11-19(3)18(2)10-25(26)30-24)35-16-27(32)29-21-12-22(33-4)14-23(13-21)34-5/h6-14H,15-16H2,1-5H3,(H,29,32).
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
N-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide has a molecular weight of 487.63 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 53109459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).