N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylmethoxyacetamide

C23H23NO4S — CID 112822378

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylmethoxyacetamide
SMILESCc1ccc(CN(C(=O)COCc2ccccc2)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C23H23NO4S/c1-17-7-9-20(29-17)14-24(19-8-10-21-22(13-19)28-12-11-27-21)23(25)16-26-15-18-5-3-2-4-6-18/h2-10,13H,11-12,14-16H2,1H3
InChIKeyVASRPOOROFTHHU-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.58
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylmethoxyacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylmethoxyacetamide (PubChem CID 112822378) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylmethoxyacetamide
PubChem CID112822378
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylmethoxyacetamide
SMILESCc1ccc(CN(C(=O)COCc2ccccc2)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C23H23NO4S/c1-17-7-9-20(29-17)14-24(19-8-10-21-22(13-19)28-12-11-27-21)23(25)16-26-15-18-5-3-2-4-6-18/h2-10,13H,11-12,14-16H2,1H3
InChIKeyVASRPOOROFTHHU-UHFFFAOYSA-N
XLogP4.58
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylmethoxyacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylmethoxyacetamide (CID 112822378) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylmethoxyacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylmethoxyacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylmethoxyacetamide is Cc1ccc(CN(C(=O)COCc2ccccc2)c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylmethoxyacetamide?
The InChIKey is VASRPOOROFTHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-17-7-9-20(29-17)14-24(19-8-10-21-22(13-19)28-12-11-27-21)23(25)16-26-15-18-5-3-2-4-6-18/h2-10,13H,11-12,14-16H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylmethoxyacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylmethoxyacetamide has a molecular weight of 409.51 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylmethoxyacetamide is sourced from PubChem (CID 112822378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).