N-(1,3-benzodioxol-5-yl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide

C22H21FN4O3S — CID 647105

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H21FN4O3S/c23-16-3-1-15(2-4-16)18-13-31-22(25-18)27-9-7-26(8-10-27)12-21(28)24-17-5-6-19-20(11-17)30-14-29-19/h1-6,11,13H,7-10,12,14H2,(H,24,28)
InChIKeyVQHDOQMWUCDRNK-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.44
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide (PubChem CID 647105) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide
PubChem CID647105
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H21FN4O3S/c23-16-3-1-15(2-4-16)18-13-31-22(25-18)27-9-7-26(8-10-27)12-21(28)24-17-5-6-19-20(11-17)30-14-29-19/h1-6,11,13H,7-10,12,14H2,(H,24,28)
InChIKeyVQHDOQMWUCDRNK-UHFFFAOYSA-N
XLogP3.44
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethoxyphenyl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide
CID 1438337
N-(1,3-benzodioxol-5-yl)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 110426329
N-(2,3-dimethylphenyl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide
CID 1438331
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
N-(1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 30741112
N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetamide
CID 43815899
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 45361840
N-[3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2-morpholin-4-ylacetamide
CID 17460356
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
N-(4-fluorophenyl)-2-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide
CID 9330376
2-(4-fluorophenyl)-N-[3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]acetamide
CID 4267628
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide (CID 647105) is N-(1,3-benzodioxol-5-yl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide?
The InChIKey is VQHDOQMWUCDRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c23-16-3-1-15(2-4-16)18-13-31-22(25-18)27-9-7-26(8-10-27)12-21(28)24-17-5-6-19-20(11-17)30-14-29-19/h1-6,11,13H,7-10,12,14H2,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide has a molecular weight of 440.50 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 647105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).