methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate

C22H24N2O4S — CID 26351026

IUPACmethyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(C(=O)c3ccccc3SC)CCC2=O)c1
InChIInChI=1S/C22H24N2O4S/c1-28-22(27)17-7-5-6-16(14-17)15-24-13-12-23(11-10-20(24)25)21(26)18-8-3-4-9-19(18)29-2/h3-9,14H,10-13,15H2,1-2H3
InChIKeyVGFDWQYBOYZOKN-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.07
Rot. Bonds5

About methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate

methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate (PubChem CID 26351026) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
PubChem CID26351026
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Namemethyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(C(=O)c3ccccc3SC)CCC2=O)c1
InChIInChI=1S/C22H24N2O4S/c1-28-22(27)17-7-5-6-16(14-17)15-24-13-12-23(11-10-20(24)25)21(26)18-8-3-4-9-19(18)29-2/h3-9,14H,10-13,15H2,1-2H3
InChIKeyVGFDWQYBOYZOKN-UHFFFAOYSA-N
XLogP3.07
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
CID 118757948
methyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate
CID 74494450
4-[(4-methoxyphenyl)methyl]-1-(naphthalene-1-carbonyl)-1,4-diazepan-5-one
CID 26346067
methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate
CID 42481434
4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one
CID 45182359
methyl 3-[(2-methylsulfanylbenzoyl)amino]benzoate
CID 2676410
1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9034189
2-methyl-N'-[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]benzohydrazide
CID 9224313
1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 17453970
1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
CID 42484729
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzohydrazide
CID 9373705
N-[(3-fluorophenyl)methyl]-9-methoxy-3-(2-methylsulfanylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 26348089

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate (CID 26351026) is methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCN(C(=O)c3ccccc3SC)CCC2=O)c1.
What is the InChIKey of methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate?
The InChIKey is VGFDWQYBOYZOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-28-22(27)17-7-5-6-16(14-17)15-24-13-12-23(11-10-20(24)25)21(26)18-8-3-4-9-19(18)29-2/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate?
methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate has a molecular weight of 412.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate is sourced from PubChem (CID 26351026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).