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

C22H21FN2O3S — CID 9115109

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(-c2ccc(F)cc2)c(CC(=O)NCCc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C22H21FN2O3S/c1-14-25-22(16-3-5-17(23)6-4-16)20(29-14)13-21(26)24-9-8-15-2-7-18-19(12-15)28-11-10-27-18/h2-7,12H,8-11,13H2,1H3,(H,24,26)
InChIKeyQEKGACUTYSKRJJ-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.93
Rot. Bonds6

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

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide (PubChem CID 9115109) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide
PubChem CID9115109
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(-c2ccc(F)cc2)c(CC(=O)NCCc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C22H21FN2O3S/c1-14-25-22(16-3-5-17(23)6-4-16)20(29-14)13-21(26)24-9-8-15-2-7-18-19(12-15)28-11-10-27-18/h2-7,12H,8-11,13H2,1H3,(H,24,26)
InChIKeyQEKGACUTYSKRJJ-UHFFFAOYSA-N
XLogP3.93
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide
CID 43010055
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 16574553
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 4791131
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-(oxolan-3-ylmethyl)acetamide
CID 51079330
2-(4-fluorophenyl)-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 110789847
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 110787903
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(methylamino)acetamide
CID 24694943
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 16601451
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-fluoro-4-methylbenzamide
CID 17450089
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]acetamide
CID 110633665

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide (CID 9115109) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide is Cc1nc(-c2ccc(F)cc2)c(CC(=O)NCCc2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide?
The InChIKey is QEKGACUTYSKRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-14-25-22(16-3-5-17(23)6-4-16)20(29-14)13-21(26)24-9-8-15-2-7-18-19(12-15)28-11-10-27-18/h2-7,12H,8-11,13H2,1H3,(H,24,26).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide has a molecular weight of 412.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 9115109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).