2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile

C25H30N4S — CID 171779928

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile
SMILESCCc1cc(CC(C)C)cc(N2CCN(Cc3nc4ccccc4s3)CC2)c1C#N
InChIInChI=1S/C25H30N4S/c1-4-20-14-19(13-18(2)3)15-23(21(20)16-26)29-11-9-28(10-12-29)17-25-27-22-7-5-6-8-24(22)30-25/h5-8,14-15,18H,4,9-13,17H2,1-3H3
InChIKeyGIVWHUUHOMUPET-UHFFFAOYSA-N
MW418.61 g/mol
LogP5.25
Rot. Bonds6

About 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile (PubChem CID 171779928) has the molecular formula C25H30N4S and a molecular weight of 418.61 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile
PubChem CID171779928
Molecular FormulaC25H30N4S
Molecular Weight418.61 g/mol
Exact Mass418.22
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile
SMILESCCc1cc(CC(C)C)cc(N2CCN(Cc3nc4ccccc4s3)CC2)c1C#N
InChIInChI=1S/C25H30N4S/c1-4-20-14-19(13-18(2)3)15-23(21(20)16-26)29-11-9-28(10-12-29)17-25-27-22-7-5-6-8-24(22)30-25/h5-8,14-15,18H,4,9-13,17H2,1-3H3
InChIKeyGIVWHUUHOMUPET-UHFFFAOYSA-N
XLogP5.25
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
CID 171779860
2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-6-cyclopropyl-4-(2-methylpropyl)benzonitrile
CID 171779717
methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropyl)benzoate
CID 171779821
2-ethyl-4-(2-methylpropyl)-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 171779744
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 8623931
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
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile
CID 171779811
2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769521
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 9391063
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 171779714

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile (CID 171779928) is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile is CCc1cc(CC(C)C)cc(N2CCN(Cc3nc4ccccc4s3)CC2)c1C#N.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile?
The InChIKey is GIVWHUUHOMUPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4S/c1-4-20-14-19(13-18(2)3)15-23(21(20)16-26)29-11-9-28(10-12-29)17-25-27-22-7-5-6-8-24(22)30-25/h5-8,14-15,18H,4,9-13,17H2,1-3H3.
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile?
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile has a molecular weight of 418.61 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 171779928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).