methyl 4-(1,4-diazepan-1-yl)-1,1-dioxothiane-4-carboxylate

C12H22N2O4S — CID 54981352

IUPACmethyl 4-(1,4-diazepan-1-yl)-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(N2CCCNCC2)CCS(=O)(=O)CC1
InChIInChI=1S/C12H22N2O4S/c1-18-11(15)12(3-9-19(16,17)10-4-12)14-7-2-5-13-6-8-14/h13H,2-10H2,1H3
InChIKeyQIHHNSJKBHGVTO-UHFFFAOYSA-N
MW290.38 g/mol
LogP-0.60
Rot. Bonds2

About methyl 4-(1,4-diazepan-1-yl)-1,1-dioxothiane-4-carboxylate

methyl 4-(1,4-diazepan-1-yl)-1,1-dioxothiane-4-carboxylate (PubChem CID 54981352) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is methyl 4-(1,4-diazepan-1-yl)-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,4-diazepan-1-yl)-1,1-dioxothiane-4-carboxylate
PubChem CID54981352
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Namemethyl 4-(1,4-diazepan-1-yl)-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(N2CCCNCC2)CCS(=O)(=O)CC1
InChIInChI=1S/C12H22N2O4S/c1-18-11(15)12(3-9-19(16,17)10-4-12)14-7-2-5-13-6-8-14/h13H,2-10H2,1H3
InChIKeyQIHHNSJKBHGVTO-UHFFFAOYSA-N
XLogP-0.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(1,4-diazepan-1-yl)-1,1-dioxothiane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,4-diazepan-1-yl)-1,1-dioxothiane-4-carboxylate?
The IUPAC name of methyl 4-(1,4-diazepan-1-yl)-1,1-dioxothiane-4-carboxylate (CID 54981352) is methyl 4-(1,4-diazepan-1-yl)-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for methyl 4-(1,4-diazepan-1-yl)-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for methyl 4-(1,4-diazepan-1-yl)-1,1-dioxothiane-4-carboxylate is COC(=O)C1(N2CCCNCC2)CCS(=O)(=O)CC1.
What is the InChIKey of methyl 4-(1,4-diazepan-1-yl)-1,1-dioxothiane-4-carboxylate?
The InChIKey is QIHHNSJKBHGVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-18-11(15)12(3-9-19(16,17)10-4-12)14-7-2-5-13-6-8-14/h13H,2-10H2,1H3.
What are the key properties of methyl 4-(1,4-diazepan-1-yl)-1,1-dioxothiane-4-carboxylate?
methyl 4-(1,4-diazepan-1-yl)-1,1-dioxothiane-4-carboxylate has a molecular weight of 290.38 g/mol, XLogP of -0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,4-diazepan-1-yl)-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 54981352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).