[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone

C23H27N3OS — CID 8623931

IUPAC[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
SMILESCC(C)Cc1ccc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H27N3OS/c1-17(2)15-18-7-9-19(10-8-18)23(27)26-13-11-25(12-14-26)16-22-24-20-5-3-4-6-21(20)28-22/h3-10,17H,11-16H2,1-2H3
InChIKeyOTNICIBCFUGSCP-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.45
Rot. Bonds5

About [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone (PubChem CID 8623931) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
PubChem CID8623931
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
SMILESCC(C)Cc1ccc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H27N3OS/c1-17(2)15-18-7-9-19(10-8-18)23(27)26-13-11-25(12-14-26)16-22-24-20-5-3-4-6-21(20)28-22/h3-10,17H,11-16H2,1-2H3
InChIKeyOTNICIBCFUGSCP-UHFFFAOYSA-N
XLogP4.45
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.45
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
[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea
CID 78777861
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112764805
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 9394350
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 8796896
methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropyl)benzoate
CID 171779821
N-[5-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-yl]acetamide
CID 31748019
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 9225941
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone
CID 8797033
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 9225909
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 122159174

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone (CID 8623931) is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone is CC(C)Cc1ccc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone?
The InChIKey is OTNICIBCFUGSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-17(2)15-18-7-9-19(10-8-18)23(27)26-13-11-25(12-14-26)16-22-24-20-5-3-4-6-21(20)28-22/h3-10,17H,11-16H2,1-2H3.
What are the key properties of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone?
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone has a molecular weight of 393.56 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone is sourced from PubChem (CID 8623931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).