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

C20H17FN2O3S2 — CID 46528847

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
SMILESCc1sc(NC(=O)CSc2ccc3c(c2)OCCO3)nc1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O3S2/c1-12-19(13-2-4-14(21)5-3-13)23-20(28-12)22-18(24)11-27-15-6-7-16-17(10-15)26-9-8-25-16/h2-7,10H,8-9,11H2,1H3,(H,22,23,24)
InChIKeyTWQDNVNPUUSGRR-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.76
Rot. Bonds5

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

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 46528847) has the molecular formula C20H17FN2O3S2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID46528847
Molecular FormulaC20H17FN2O3S2
Molecular Weight416.50 g/mol
Exact Mass416.07
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
SMILESCc1sc(NC(=O)CSc2ccc3c(c2)OCCO3)nc1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O3S2/c1-12-19(13-2-4-14(21)5-3-13)23-20(28-12)22-18(24)11-27-15-6-7-16-17(10-15)26-9-8-25-16/h2-7,10H,8-9,11H2,1H3,(H,22,23,24)
InChIKeyTWQDNVNPUUSGRR-UHFFFAOYSA-N
XLogP4.76
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 4791131
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
CID 7458007
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 55344939
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 7550590
2-amino-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 39177617
2-(3-aminophenyl)sulfanyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 18894487
N-(2,5-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 7457680
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-oxo-1,3-oxazolidin-3-yl)propanamide
CID 51092008
2-(cyclopropylmethylamino)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 119681458
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(6-methyl-2-pyridinyl)acetamide
CID 18107184
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7254792
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 55750525

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide (CID 46528847) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide is Cc1sc(NC(=O)CSc2ccc3c(c2)OCCO3)nc1-c1ccc(F)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is TWQDNVNPUUSGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S2/c1-12-19(13-2-4-14(21)5-3-13)23-20(28-12)22-18(24)11-27-15-6-7-16-17(10-15)26-9-8-25-16/h2-7,10H,8-9,11H2,1H3,(H,22,23,24).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 416.50 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 46528847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).