1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone

C22H24N4O2S — CID 90605471

IUPAC1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)CN(C)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C22H24N4O2S/c1-16(27)17-7-9-18(10-8-17)25-11-13-26(14-12-25)21(28)15-24(2)22-23-19-5-3-4-6-20(19)29-22/h3-10H,11-15H2,1-2H3
InChIKeyHNUHSUQZPDVDNY-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.28
Rot. Bonds5

About 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone

1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone (PubChem CID 90605471) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone.

Molecular Properties

Compound Name1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone
PubChem CID90605471
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)CN(C)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C22H24N4O2S/c1-16(27)17-7-9-18(10-8-17)25-11-13-26(14-12-25)21(28)15-24(2)22-23-19-5-3-4-6-20(19)29-22/h3-10H,11-15H2,1-2H3
InChIKeyHNUHSUQZPDVDNY-UHFFFAOYSA-N
XLogP3.28
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde
CID 90605476
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 90605544
2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 90605487
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
CID 90605690
2-(N-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid
CID 25220079
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
CID 56765768
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 8866833
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
CID 63681378
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 90605880
2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71790234
1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione
CID 59031007

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone?
The IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone (CID 90605471) is 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone.
What is the SMILES notation for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone?
The canonical SMILES for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone is CC(=O)c1ccc(N2CCN(C(=O)CN(C)c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone?
The InChIKey is HNUHSUQZPDVDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-16(27)17-7-9-18(10-8-17)25-11-13-26(14-12-25)21(28)15-24(2)22-23-19-5-3-4-6-20(19)29-22/h3-10H,11-15H2,1-2H3.
What are the key properties of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone?
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone has a molecular weight of 408.53 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone is sourced from PubChem (CID 90605471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).