N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide

C20H16ClFN2O3S — CID 78864681

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
SMILESO=C(Cc1csc(-c2cccc(F)c2)n1)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H16ClFN2O3S/c21-16-6-12(7-17-19(16)27-5-4-26-17)10-23-18(25)9-15-11-28-20(24-15)13-2-1-3-14(22)8-13/h1-3,6-8,11H,4-5,9-10H2,(H,23,25)
InChIKeyQHMYOJWTKVRSFG-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.23
Rot. Bonds5

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide (PubChem CID 78864681) has the molecular formula C20H16ClFN2O3S and a molecular weight of 418.88 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
PubChem CID78864681
Molecular FormulaC20H16ClFN2O3S
Molecular Weight418.88 g/mol
Exact Mass418.06
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
SMILESO=C(Cc1csc(-c2cccc(F)c2)n1)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H16ClFN2O3S/c21-16-6-12(7-17-19(16)27-5-4-26-17)10-23-18(25)9-15-11-28-20(24-15)13-2-1-3-14(22)8-13/h1-3,6-8,11H,4-5,9-10H2,(H,23,25)
InChIKeyQHMYOJWTKVRSFG-UHFFFAOYSA-N
XLogP4.23
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 78867431
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 78867437
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 18276287
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 78791822
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 78823529
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide
CID 31948854
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid
CID 43326566
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 78864705
N-(3-chloro-2,6-diethylphenyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 30846845
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 112821369
2-[2-(3-acetamidophenyl)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 110342285
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 36675806

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide (CID 78864681) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide is O=C(Cc1csc(-c2cccc(F)c2)n1)NCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide?
The InChIKey is QHMYOJWTKVRSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O3S/c21-16-6-12(7-17-19(16)27-5-4-26-17)10-23-18(25)9-15-11-28-20(24-15)13-2-1-3-14(22)8-13/h1-3,6-8,11H,4-5,9-10H2,(H,23,25).
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 418.88 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 78864681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).