N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide

C22H23FN4O2S — CID 86922297

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)c2ccccc2F)CC1)NCCc1nc2ccccc2s1
InChIInChI=1S/C22H23FN4O2S/c23-17-6-2-1-5-16(17)22(29)27-13-11-26(12-14-27)15-20(28)24-10-9-21-25-18-7-3-4-8-19(18)30-21/h1-8H,9-15H2,(H,24,28)
InChIKeyGLTUQLVUXHUFSZ-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.55
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide (PubChem CID 86922297) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide
PubChem CID86922297
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)c2ccccc2F)CC1)NCCc1nc2ccccc2s1
InChIInChI=1S/C22H23FN4O2S/c23-17-6-2-1-5-16(17)22(29)27-13-11-26(12-14-27)15-20(28)24-10-9-21-25-18-7-3-4-8-19(18)30-21/h1-8H,9-15H2,(H,24,28)
InChIKeyGLTUQLVUXHUFSZ-UHFFFAOYSA-N
XLogP2.55
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 31314077
2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 43037866
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 18087174
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pentylacetamide
CID 8693755
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9390295
2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 15999180
2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
CID 55621527
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetamide
CID 78817131
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide
CID 78836452
2-[4-[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]piperazin-1-yl]-N-propylacetamide
CID 55406123
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 51277050
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide (CID 86922297) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide is O=C(CN1CCN(C(=O)c2ccccc2F)CC1)NCCc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide?
The InChIKey is GLTUQLVUXHUFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c23-17-6-2-1-5-16(17)22(29)27-13-11-26(12-14-27)15-20(28)24-10-9-21-25-18-7-3-4-8-19(18)30-21/h1-8H,9-15H2,(H,24,28).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide has a molecular weight of 426.52 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 86922297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).