(2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide

C11H15NO3S — CID 94200175

IUPAC(2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2COCCO2)s1
InChIInChI=1S/C11H15NO3S/c1-8-2-3-9(16-8)6-12-11(13)10-7-14-4-5-15-10/h2-3,10H,4-7H2,1H3,(H,12,13)/t10-/m0/s1
InChIKeyBIVRCJSNPGSLNM-JTQLQIEISA-N
MW241.31 g/mol
LogP1.09
Rot. Bonds3

About (2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide

(2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide (PubChem CID 94200175) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is (2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide
PubChem CID94200175
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name(2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2COCCO2)s1
InChIInChI=1S/C11H15NO3S/c1-8-2-3-9(16-8)6-12-11(13)10-7-14-4-5-15-10/h2-3,10H,4-7H2,1H3,(H,12,13)/t10-/m0/s1
InChIKeyBIVRCJSNPGSLNM-JTQLQIEISA-N
XLogP1.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide (CID 94200175) is (2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide is Cc1ccc(CNC(=O)[C@@H]2COCCO2)s1.
What is the InChIKey of (2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide?
The InChIKey is BIVRCJSNPGSLNM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO3S/c1-8-2-3-9(16-8)6-12-11(13)10-7-14-4-5-15-10/h2-3,10H,4-7H2,1H3,(H,12,13)/t10-/m0/s1.
What are the key properties of (2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide?
(2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide has a molecular weight of 241.31 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 94200175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).