methyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate

C12H22N2O2S — CID 62872953

IUPACmethyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate
SMILESCOC(=O)C1(N2CCCNCC2)CCCSC1
InChIInChI=1S/C12H22N2O2S/c1-16-11(15)12(4-2-9-17-10-12)14-7-3-5-13-6-8-14/h13H,2-10H2,1H3
InChIKeyYSOXRYOFUFZRKK-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.72
Rot. Bonds2

About methyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate

methyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate (PubChem CID 62872953) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is methyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate
PubChem CID62872953
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Namemethyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate
SMILESCOC(=O)C1(N2CCCNCC2)CCCSC1
InChIInChI=1S/C12H22N2O2S/c1-16-11(15)12(4-2-9-17-10-12)14-7-3-5-13-6-8-14/h13H,2-10H2,1H3
InChIKeyYSOXRYOFUFZRKK-UHFFFAOYSA-N
XLogP0.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-piperazin-1-ylthiane-3-carboxylate
CID 62872957
methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate
CID 115999224
methyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate
CID 62976408
methyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
CID 64625445
methyl 4,4-dimethyl-1-piperazin-1-ylcycloheptane-1-carboxylate
CID 65085861
tert-butyl 1-(1,4-diazepan-1-yl)cyclobutane-1-carboxylate
CID 167715885
methyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate
CID 54981399
ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
CID 54890252
methyl 4-piperazin-1-yl-1-propan-2-ylpiperidine-4-carboxylate
CID 54895312
methyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate
CID 65089164
4-(1,4-diazepan-1-yl)piperidine-4-carboxylic acid
CID 61244103
3-piperazin-1-ylthietane-3-carboxylic acid
CID 105454677

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate?
The IUPAC name of methyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate (CID 62872953) is methyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate.
What is the SMILES notation for methyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate?
The canonical SMILES for methyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate is COC(=O)C1(N2CCCNCC2)CCCSC1.
What is the InChIKey of methyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate?
The InChIKey is YSOXRYOFUFZRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-16-11(15)12(4-2-9-17-10-12)14-7-3-5-13-6-8-14/h13H,2-10H2,1H3.
What are the key properties of methyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate?
methyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate has a molecular weight of 258.39 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate is sourced from PubChem (CID 62872953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).