2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile

C23H24N4O2S — CID 171779811

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2COC2)cc1N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H24N4O2S/c24-12-18-5-6-19(29-16-17-14-28-15-17)11-21(18)27-9-7-26(8-10-27)13-23-25-20-3-1-2-4-22(20)30-23/h1-6,11,17H,7-10,13-16H2
InChIKeyAJHDAVFJSUAOCY-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.52
Rot. Bonds6

About 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile (PubChem CID 171779811) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile
PubChem CID171779811
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2COC2)cc1N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H24N4O2S/c24-12-18-5-6-19(29-16-17-14-28-15-17)11-21(18)27-9-7-26(8-10-27)13-23-25-20-3-1-2-4-22(20)30-23/h1-6,11,17H,7-10,13-16H2
InChIKeyAJHDAVFJSUAOCY-UHFFFAOYSA-N
XLogP3.52
TPSA61.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 171779714
6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile
CID 133421971
methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate
CID 171779815
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
CID 171779860
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile
CID 171779928
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-methylmethanamine
CID 63249392
2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769521
7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 92539156
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone
CID 94164485
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 9237767
2-[[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzothiazole
CID 133421968

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile (CID 171779811) is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile is N#Cc1ccc(OCC2COC2)cc1N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile?
The InChIKey is AJHDAVFJSUAOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c24-12-18-5-6-19(29-16-17-14-28-15-17)11-21(18)27-9-7-26(8-10-27)13-23-25-20-3-1-2-4-22(20)30-23/h1-6,11,17H,7-10,13-16H2.
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile?
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile has a molecular weight of 420.54 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile is sourced from PubChem (CID 171779811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).