3-(1,4-diazepan-1-yl)-5-methylthiolane-3-carboxamide

C11H21N3OS — CID 79949170

IUPAC3-(1,4-diazepan-1-yl)-5-methylthiolane-3-carboxamide
SMILESCC1CC(C(N)=O)(N2CCCNCC2)CS1
InChIInChI=1S/C11H21N3OS/c1-9-7-11(8-16-9,10(12)15)14-5-2-3-13-4-6-14/h9,13H,2-8H2,1H3,(H2,12,15)
InChIKeyZQYVVEGCRCLSEP-UHFFFAOYSA-N
MW243.38 g/mol
LogP0.03
Rot. Bonds2

About 3-(1,4-diazepan-1-yl)-5-methylthiolane-3-carboxamide

3-(1,4-diazepan-1-yl)-5-methylthiolane-3-carboxamide (PubChem CID 79949170) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)-5-methylthiolane-3-carboxamide.

Molecular Properties

Compound Name3-(1,4-diazepan-1-yl)-5-methylthiolane-3-carboxamide
PubChem CID79949170
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name3-(1,4-diazepan-1-yl)-5-methylthiolane-3-carboxamide
SMILESCC1CC(C(N)=O)(N2CCCNCC2)CS1
InChIInChI=1S/C11H21N3OS/c1-9-7-11(8-16-9,10(12)15)14-5-2-3-13-4-6-14/h9,13H,2-8H2,1H3,(H2,12,15)
InChIKeyZQYVVEGCRCLSEP-UHFFFAOYSA-N
XLogP0.03
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-yl)-5-methylthiolane-3-carboxamide?
The IUPAC name of 3-(1,4-diazepan-1-yl)-5-methylthiolane-3-carboxamide (CID 79949170) is 3-(1,4-diazepan-1-yl)-5-methylthiolane-3-carboxamide.
What is the SMILES notation for 3-(1,4-diazepan-1-yl)-5-methylthiolane-3-carboxamide?
The canonical SMILES for 3-(1,4-diazepan-1-yl)-5-methylthiolane-3-carboxamide is CC1CC(C(N)=O)(N2CCCNCC2)CS1.
What is the InChIKey of 3-(1,4-diazepan-1-yl)-5-methylthiolane-3-carboxamide?
The InChIKey is ZQYVVEGCRCLSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-9-7-11(8-16-9,10(12)15)14-5-2-3-13-4-6-14/h9,13H,2-8H2,1H3,(H2,12,15).
What are the key properties of 3-(1,4-diazepan-1-yl)-5-methylthiolane-3-carboxamide?
3-(1,4-diazepan-1-yl)-5-methylthiolane-3-carboxamide has a molecular weight of 243.38 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-yl)-5-methylthiolane-3-carboxamide is sourced from PubChem (CID 79949170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).