5-methoxy-N-[[(3S)-thiolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C15H19NO4S — CID 100737677

IUPAC5-methoxy-N-[[(3S)-thiolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NC[C@@H]2CCSC2)cc2c1OCCO2
InChIInChI=1S/C15H19NO4S/c1-18-12-6-11(7-13-14(12)20-4-3-19-13)15(17)16-8-10-2-5-21-9-10/h6-7,10H,2-5,8-9H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyRLIWDWPLPKGJCW-JTQLQIEISA-N
MW309.39 g/mol
LogP1.95
Rot. Bonds4

About 5-methoxy-N-[[(3S)-thiolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-methoxy-N-[[(3S)-thiolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 100737677) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 5-methoxy-N-[[(3S)-thiolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-[[(3S)-thiolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID100737677
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name5-methoxy-N-[[(3S)-thiolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NC[C@@H]2CCSC2)cc2c1OCCO2
InChIInChI=1S/C15H19NO4S/c1-18-12-6-11(7-13-14(12)20-4-3-19-13)15(17)16-8-10-2-5-21-9-10/h6-7,10H,2-5,8-9H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyRLIWDWPLPKGJCW-JTQLQIEISA-N
XLogP1.95
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-methoxy-N-[[(3S)-thiolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide with MolForge

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Related Compounds

5-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 34748281
4-amino-3-methoxy-N-(thiolan-3-ylmethyl)benzamide
CID 107294730
3-formyl-4-hydroxy-5-methoxy-N-(thiolan-3-ylmethyl)benzamide
CID 167924524
N-[2-(ethylamino)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119509241
5-methoxy-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119537870
N-cyclohexyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777048
N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777041
5-methoxy-N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9273653
N-(2-tert-butylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 71879810
5-methoxy-N-(2-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 51200423
N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119549582
N-(2-adamantyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 86906952

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[[(3S)-thiolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-methoxy-N-[[(3S)-thiolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 100737677) is 5-methoxy-N-[[(3S)-thiolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-methoxy-N-[[(3S)-thiolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-methoxy-N-[[(3S)-thiolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)NC[C@@H]2CCSC2)cc2c1OCCO2.
What is the InChIKey of 5-methoxy-N-[[(3S)-thiolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is RLIWDWPLPKGJCW-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19NO4S/c1-18-12-6-11(7-13-14(12)20-4-3-19-13)15(17)16-8-10-2-5-21-9-10/h6-7,10H,2-5,8-9H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of 5-methoxy-N-[[(3S)-thiolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-methoxy-N-[[(3S)-thiolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 309.39 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[[(3S)-thiolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 100737677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).