N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide

C22H18FN3O3S — CID 30939987

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide
SMILESO=C(CCc1csc2nc(-c3ccccc3F)cn12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18FN3O3S/c23-17-4-2-1-3-16(17)18-11-26-15(12-30-22(26)25-18)6-8-21(27)24-10-14-5-7-19-20(9-14)29-13-28-19/h1-5,7,9,11-12H,6,8,10,13H2,(H,24,27)
InChIKeyAPQSZNBCDIXJDE-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.18
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide (PubChem CID 30939987) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide
PubChem CID30939987
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide
SMILESO=C(CCc1csc2nc(-c3ccccc3F)cn12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18FN3O3S/c23-17-4-2-1-3-16(17)18-11-26-15(12-30-22(26)25-18)6-8-21(27)24-10-14-5-7-19-20(9-14)29-13-28-19/h1-5,7,9,11-12H,6,8,10,13H2,(H,24,27)
InChIKeyAPQSZNBCDIXJDE-UHFFFAOYSA-N
XLogP4.18
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
CID 7522419
N-[2-(4-fluorophenyl)ethyl]-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide
CID 30940055
N-butyl-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide
CID 30940095
N-(2,5-dimethoxyphenyl)-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide
CID 30940030
N-(4-bromo-2-methylphenyl)-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide
CID 30940218
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluoro-1,3-dioxoisoindol-2-yl)propanamide
CID 113202708
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylpropanamide
CID 9112024
3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 30940072
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 36675806
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
CID 27377220
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propan-1-one
CID 30940141
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide (CID 30939987) is N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide is O=C(CCc1csc2nc(-c3ccccc3F)cn12)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide?
The InChIKey is APQSZNBCDIXJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c23-17-4-2-1-3-16(17)18-11-26-15(12-30-22(26)25-18)6-8-21(27)24-10-14-5-7-19-20(9-14)29-13-28-19/h1-5,7,9,11-12H,6,8,10,13H2,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide has a molecular weight of 423.47 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide is sourced from PubChem (CID 30939987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).