N-(1,3-benzothiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide

C22H25FN4O2S — CID 112840486

IUPACN-(1,3-benzothiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide
SMILESCOc1ccc(F)cc1CN1CCN(CC(=O)N(C)c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H25FN4O2S/c1-25(22-24-18-5-3-4-6-20(18)30-22)21(28)15-27-11-9-26(10-12-27)14-16-13-17(23)7-8-19(16)29-2/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyXIOQETAQHOWICG-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.22
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide

N-(1,3-benzothiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide (PubChem CID 112840486) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide
PubChem CID112840486
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide
SMILESCOc1ccc(F)cc1CN1CCN(CC(=O)N(C)c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H25FN4O2S/c1-25(22-24-18-5-3-4-6-20(18)30-22)21(28)15-27-11-9-26(10-12-27)14-16-13-17(23)7-8-19(16)29-2/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyXIOQETAQHOWICG-UHFFFAOYSA-N
XLogP3.22
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 31793034
4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 31792498
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 8972253
N-(1,3-benzothiazol-2-yl)-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-methylacetamide
CID 55580126
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 9390698
N-[(2-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-methylacetamide
CID 8997704
4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 37351075
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 112840462
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8749879
N-(1,3-benzothiazol-2-yl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 34253736
6-fluoro-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;hydrobromide
CID 18460630
N-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-N-methylpropanamide
CID 34256400

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide (CID 112840486) is N-(1,3-benzothiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide is COc1ccc(F)cc1CN1CCN(CC(=O)N(C)c2nc3ccccc3s2)CC1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide?
The InChIKey is XIOQETAQHOWICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-25(22-24-18-5-3-4-6-20(18)30-22)21(28)15-27-11-9-26(10-12-27)14-16-13-17(23)7-8-19(16)29-2/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide?
N-(1,3-benzothiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 428.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 112840486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).