N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide

C22H22N2O4S — CID 26010132

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(OCc2nc(CC(=O)NC[C@@H]3COc4ccccc4O3)cs2)cc1
InChIInChI=1S/C22H22N2O4S/c1-15-6-8-17(9-7-15)26-13-22-24-16(14-29-22)10-21(25)23-11-18-12-27-19-4-2-3-5-20(19)28-18/h2-9,14,18H,10-13H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyMKWHHYUPTDBGON-GOSISDBHSA-N
MW410.50 g/mol
LogP3.53
Rot. Bonds7

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 26010132) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
PubChem CID26010132
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(OCc2nc(CC(=O)NC[C@@H]3COc4ccccc4O3)cs2)cc1
InChIInChI=1S/C22H22N2O4S/c1-15-6-8-17(9-7-15)26-13-22-24-16(14-29-22)10-21(25)23-11-18-12-27-19-4-2-3-5-20(19)28-18/h2-9,14,18H,10-13H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyMKWHHYUPTDBGON-GOSISDBHSA-N
XLogP3.53
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-phenylacetamide
CID 17395247
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 166220081
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 55856664
N-[1-(5-methylfuran-2-yl)ethyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 51266458
N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 110313956
N-[3-(methylamino)propyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119432048
N-[2-(ethylamino)ethyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 119507257
N-[1-(1-benzofuran-2-yl)ethyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 16572732
5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid
CID 119234934
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-piperidin-4-ylacetamide
CID 119388318
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)thiophene-2-carboxamide
CID 98623177
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 55388170

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide (CID 26010132) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide is Cc1ccc(OCc2nc(CC(=O)NC[C@@H]3COc4ccccc4O3)cs2)cc1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide?
The InChIKey is MKWHHYUPTDBGON-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-15-6-8-17(9-7-15)26-13-22-24-16(14-29-22)10-21(25)23-11-18-12-27-19-4-2-3-5-20(19)28-18/h2-9,14,18H,10-13H2,1H3,(H,23,25)/t18-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 26010132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).