1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one

C18H25N3OS — CID 7294808

IUPAC1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(c2nc3c(C)c(C)ccc3s2)CC1
InChIInChI=1S/C18H25N3OS/c1-4-5-6-16(22)20-9-11-21(12-10-20)18-19-17-14(3)13(2)7-8-15(17)23-18/h7-8H,4-6,9-12H2,1-3H3
InChIKeyXJZFOBARLGSUJL-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.75
Rot. Bonds4

About 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one

1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one (PubChem CID 7294808) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one
PubChem CID7294808
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(c2nc3c(C)c(C)ccc3s2)CC1
InChIInChI=1S/C18H25N3OS/c1-4-5-6-16(22)20-9-11-21(12-10-20)18-19-17-14(3)13(2)7-8-15(17)23-18/h7-8H,4-6,9-12H2,1-3H3
InChIKeyXJZFOBARLGSUJL-UHFFFAOYSA-N
XLogP3.75
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one (CID 7294808) is 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one is CCCCC(=O)N1CCN(c2nc3c(C)c(C)ccc3s2)CC1.
What is the InChIKey of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one?
The InChIKey is XJZFOBARLGSUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-4-5-6-16(22)20-9-11-21(12-10-20)18-19-17-14(3)13(2)7-8-15(17)23-18/h7-8H,4-6,9-12H2,1-3H3.
What are the key properties of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one?
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one has a molecular weight of 331.49 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 7294808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).