N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide

C23H27N3O5S — CID 24978718

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CSCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H27N3O5S/c1-3-26(13-21(27)25-18-8-9-19-20(12-18)31-11-10-30-19)23(29)15-32-14-22(28)24-17-6-4-16(2)5-7-17/h4-9,12H,3,10-11,13-15H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyYMFMWISMZXDSFV-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.93
Rot. Bonds9

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide (PubChem CID 24978718) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
PubChem CID24978718
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CSCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H27N3O5S/c1-3-26(13-21(27)25-18-8-9-19-20(12-18)31-11-10-30-19)23(29)15-32-14-22(28)24-17-6-4-16(2)5-7-17/h4-9,12H,3,10-11,13-15H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyYMFMWISMZXDSFV-UHFFFAOYSA-N
XLogP2.93
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide (CID 24978718) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CSCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide?
The InChIKey is YMFMWISMZXDSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-3-26(13-21(27)25-18-8-9-19-20(12-18)31-11-10-30-19)23(29)15-32-14-22(28)24-17-6-4-16(2)5-7-17/h4-9,12H,3,10-11,13-15H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide has a molecular weight of 457.55 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide is sourced from PubChem (CID 24978718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).