N-(1,3-benzothiazol-2-yl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-ethylacetamide

C22H22F2N4O2S — CID 55598090

IUPACN-(1,3-benzothiazol-2-yl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-ethylacetamide
SMILESCCN(C(=O)CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1)c1nc2ccccc2s1
InChIInChI=1S/C22H22F2N4O2S/c1-2-28(22-25-18-5-3-4-6-19(18)31-22)20(29)14-26-9-11-27(12-10-26)21(30)15-7-8-16(23)17(24)13-15/h3-8,13H,2,9-12,14H2,1H3
InChIKeyLKGVBEAFQNPVOX-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.39
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-ethylacetamide

N-(1,3-benzothiazol-2-yl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-ethylacetamide (PubChem CID 55598090) has the molecular formula C22H22F2N4O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-ethylacetamide
PubChem CID55598090
Molecular FormulaC22H22F2N4O2S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-ethylacetamide
SMILESCCN(C(=O)CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1)c1nc2ccccc2s1
InChIInChI=1S/C22H22F2N4O2S/c1-2-28(22-25-18-5-3-4-6-19(18)31-22)20(29)14-26-9-11-27(12-10-26)21(30)15-7-8-16(23)17(24)13-15/h3-8,13H,2,9-12,14H2,1H3
InChIKeyLKGVBEAFQNPVOX-UHFFFAOYSA-N
XLogP3.39
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-propanoyl-1,4-diazepan-1-yl)acetamide
CID 87021844
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CID 26551879
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 26570197
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 97321128
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CID 78815678
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CID 18141671
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-fluorophenyl)acetamide
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CID 87016774
N-(1,3-benzothiazol-2-yl)-N-ethyl-2,6-difluorobenzamide
CID 30797487
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(9-oxoacridin-10-yl)acetamide
CID 16605874
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
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2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanethioamide
CID 63336063

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-ethylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-ethylacetamide (CID 55598090) is N-(1,3-benzothiazol-2-yl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-ethylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-ethylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-ethylacetamide is CCN(C(=O)CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-ethylacetamide?
The InChIKey is LKGVBEAFQNPVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c1-2-28(22-25-18-5-3-4-6-19(18)31-22)20(29)14-26-9-11-27(12-10-26)21(30)15-7-8-16(23)17(24)13-15/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-ethylacetamide?
N-(1,3-benzothiazol-2-yl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-ethylacetamide has a molecular weight of 444.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-ethylacetamide is sourced from PubChem (CID 55598090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).