methyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate

C16H22N2O3S — CID 110808896

IUPACmethyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)Cc2ccc(SC)cc2)CC1
InChIInChI=1S/C16H22N2O3S/c1-21-16(20)18-9-3-8-17(10-11-18)15(19)12-13-4-6-14(22-2)7-5-13/h4-7H,3,8-12H2,1-2H3
InChIKeyVMEACPRJUKXTHA-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.25
Rot. Bonds3

About methyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate

methyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate (PubChem CID 110808896) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is methyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate
PubChem CID110808896
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Namemethyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)Cc2ccc(SC)cc2)CC1
InChIInChI=1S/C16H22N2O3S/c1-21-16(20)18-9-3-8-17(10-11-18)15(19)12-13-4-6-14(22-2)7-5-13/h4-7H,3,8-12H2,1-2H3
InChIKeyVMEACPRJUKXTHA-UHFFFAOYSA-N
XLogP2.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 110365716
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanone
CID 110771209
methyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808860
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832
1-(4-ethylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanone
CID 110771210
1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one
CID 82486070
N-cyclopentyl-4-[2-(4-methylsulfanylphenyl)acetyl]piperazine-1-carboxamide
CID 110813116
ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809130
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 56907458
ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808925
methyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808899

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate (CID 110808896) is methyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)Cc2ccc(SC)cc2)CC1.
What is the InChIKey of methyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The InChIKey is VMEACPRJUKXTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-21-16(20)18-9-3-8-17(10-11-18)15(19)12-13-4-6-14(22-2)7-5-13/h4-7H,3,8-12H2,1-2H3.
What are the key properties of methyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate?
methyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).