(3R)-3-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide

C23H23N3O5S — CID 42494706

IUPAC(3R)-3-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@@H](CC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)NC(C)=O)cc1
InChIInChI=1S/C23H23N3O5S/c1-14(27)24-18(15-3-6-17(29-2)7-4-15)12-22(28)26-23-25-19(13-32-23)16-5-8-20-21(11-16)31-10-9-30-20/h3-8,11,13,18H,9-10,12H2,1-2H3,(H,24,27)(H,25,26,28)/t18-/m1/s1
InChIKeyBLHWELUCYBTPKK-GOSISDBHSA-N
MW453.52 g/mol
LogP3.80
Rot. Bonds7

About (3R)-3-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide

(3R)-3-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide (PubChem CID 42494706) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is (3R)-3-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(3R)-3-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide
PubChem CID42494706
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name(3R)-3-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@@H](CC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)NC(C)=O)cc1
InChIInChI=1S/C23H23N3O5S/c1-14(27)24-18(15-3-6-17(29-2)7-4-15)12-22(28)26-23-25-19(13-32-23)16-5-8-20-21(11-16)31-10-9-30-20/h3-8,11,13,18H,9-10,12H2,1-2H3,(H,24,27)(H,25,26,28)/t18-/m1/s1
InChIKeyBLHWELUCYBTPKK-GOSISDBHSA-N
XLogP3.80
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-acetamido-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 24686062
3-acetamido-N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 134012182
2-(4-chlorophenoxy)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetamide
CID 5162606
N-[1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55336811
2-cyano-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetamide
CID 2356872
N-[3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 4857714
3-acetamido-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 167944863
N-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 17482470
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetamide
CID 55388449
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 55605284
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-6-methoxypyridine-3-carboxamide
CID 17455400
2-(4-acetylphenoxy)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 17430597

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of (3R)-3-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide (CID 42494706) is (3R)-3-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (3R)-3-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for (3R)-3-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide is COc1ccc([C@@H](CC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)NC(C)=O)cc1.
What is the InChIKey of (3R)-3-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is BLHWELUCYBTPKK-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-14(27)24-18(15-3-6-17(29-2)7-4-15)12-22(28)26-23-25-19(13-32-23)16-5-8-20-21(11-16)31-10-9-30-20/h3-8,11,13,18H,9-10,12H2,1-2H3,(H,24,27)(H,25,26,28)/t18-/m1/s1.
What are the key properties of (3R)-3-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide?
(3R)-3-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 453.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 42494706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).