N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]acetamide

C21H21N3O5S — CID 27377911

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]acetamide
SMILESCOc1ccc(OC)c(Nc2nc(CC(=O)Nc3ccc4c(c3)OCCO4)cs2)c1
InChIInChI=1S/C21H21N3O5S/c1-26-15-4-6-17(27-2)16(11-15)24-21-23-14(12-30-21)10-20(25)22-13-3-5-18-19(9-13)29-8-7-28-18/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyDKFXFOPINTXGRZ-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.86
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]acetamide (PubChem CID 27377911) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]acetamide
PubChem CID27377911
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]acetamide
SMILESCOc1ccc(OC)c(Nc2nc(CC(=O)Nc3ccc4c(c3)OCCO4)cs2)c1
InChIInChI=1S/C21H21N3O5S/c1-26-15-4-6-17(27-2)16(11-15)24-21-23-14(12-30-21)10-20(25)22-13-3-5-18-19(9-13)29-8-7-28-18/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyDKFXFOPINTXGRZ-UHFFFAOYSA-N
XLogP3.86
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]acetamide (CID 27377911) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]acetamide is COc1ccc(OC)c(Nc2nc(CC(=O)Nc3ccc4c(c3)OCCO4)cs2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]acetamide?
The InChIKey is DKFXFOPINTXGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-26-15-4-6-17(27-2)16(11-15)24-21-23-14(12-30-21)10-20(25)22-13-3-5-18-19(9-13)29-8-7-28-18/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]acetamide has a molecular weight of 427.48 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 27377911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).