1-[4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone

C18H21N3OS — CID 75369185

IUPAC1-[4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2nc3c(s2)CCc2ccccc2-3)CC1
InChIInChI=1S/C18H21N3OS/c1-13(22)21-10-8-20(9-11-21)12-17-19-18-15-5-3-2-4-14(15)6-7-16(18)23-17/h2-5H,6-12H2,1H3
InChIKeyQSCZBOGLKNXNJT-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.57
Rot. Bonds2

About 1-[4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone

1-[4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 75369185) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
PubChem CID75369185
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-[4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2nc3c(s2)CCc2ccccc2-3)CC1
InChIInChI=1S/C18H21N3OS/c1-13(22)21-10-8-20(9-11-21)12-17-19-18-15-5-3-2-4-14(15)6-7-16(18)23-17/h2-5H,6-12H2,1H3
InChIKeyQSCZBOGLKNXNJT-UHFFFAOYSA-N
XLogP2.57
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one
CID 159366525
2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-piperidin-1-ylethanone
CID 18940973
2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
CID 39177725
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
methyl 2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)acetate
CID 61336123
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
4-(2-methylphenyl)-2-(morpholin-4-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 94971006
5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole
CID 115419371
2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 112764820
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-naphthalen-2-ylacetamide
CID 16849301
(4-benzylpiperazin-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 9071369

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone (CID 75369185) is 1-[4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2nc3c(s2)CCc2ccccc2-3)CC1.
What is the InChIKey of 1-[4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is QSCZBOGLKNXNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-13(22)21-10-8-20(9-11-21)12-17-19-18-15-5-3-2-4-14(15)6-7-16(18)23-17/h2-5H,6-12H2,1H3.
What are the key properties of 1-[4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone?
1-[4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 327.45 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 75369185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).