N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide

C22H23FN6O2S — CID 647168

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide
SMILESCCOc1ccc2nc(NC(=O)CN3CCC(n4nnc5cc(F)ccc54)CC3)sc2c1
InChIInChI=1S/C22H23FN6O2S/c1-2-31-16-4-5-17-20(12-16)32-22(24-17)25-21(30)13-28-9-7-15(8-10-28)29-19-6-3-14(23)11-18(19)26-27-29/h3-6,11-12,15H,2,7-10,13H2,1H3,(H,24,25,30)
InChIKeyOXXBGGHGCQQSOG-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.85
Rot. Bonds6

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide (PubChem CID 647168) has the molecular formula C22H23FN6O2S and a molecular weight of 454.53 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide
PubChem CID647168
Molecular FormulaC22H23FN6O2S
Molecular Weight454.53 g/mol
Exact Mass454.16
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide
SMILESCCOc1ccc2nc(NC(=O)CN3CCC(n4nnc5cc(F)ccc54)CC3)sc2c1
InChIInChI=1S/C22H23FN6O2S/c1-2-31-16-4-5-17-20(12-16)32-22(24-17)25-21(30)13-28-9-7-15(8-10-28)29-19-6-3-14(23)11-18(19)26-27-29/h3-6,11-12,15H,2,7-10,13H2,1H3,(H,24,25,30)
InChIKeyOXXBGGHGCQQSOG-UHFFFAOYSA-N
XLogP3.85
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(6-Ethoxy-1,3-benzothiazol-2-yl)-2-thioxoimidazolidin-4-one
CID 948969
N-(6-Ethoxy-benzothiazol-2-yl)-2-(3H-[1,2,3]triazol-4-ylsulfanyl)-acetamide
CID 6492808
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 2956983
2-(1-Cyclohexyl-1H-tetrazol-5-ylsulfanyl)-N-(6-methoxy-benzothiazol-2-yl)-acetamide
CID 644723
2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 647890
3-[4-(1,3-Benzothiazol-2-yl)-1-piperazinyl]-1-(4-propoxyphenyl)-2,5-pyrrolidinedione
CID 2984612
4-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 3237073
1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 5308991
Ethyl 4-{2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl}-1-piperazinecarboxylate
CID 6473612
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 9467969
2-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 44521956
2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 134133441

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide (CID 647168) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide is CCOc1ccc2nc(NC(=O)CN3CCC(n4nnc5cc(F)ccc54)CC3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide?
The InChIKey is OXXBGGHGCQQSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2S/c1-2-31-16-4-5-17-20(12-16)32-22(24-17)25-21(30)13-28-9-7-15(8-10-28)29-19-6-3-14(23)11-18(19)26-27-29/h3-6,11-12,15H,2,7-10,13H2,1H3,(H,24,25,30).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide has a molecular weight of 454.53 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 647168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).