1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one

C16H20ClN3OS — CID 7539085

IUPAC1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C16H20ClN3OS/c1-2-3-4-15(21)19-7-9-20(10-8-19)16-18-13-6-5-12(17)11-14(13)22-16/h5-6,11H,2-4,7-10H2,1H3
InChIKeyLRLURLCMZHCHSB-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.79
Rot. Bonds4

About 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one

1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one (PubChem CID 7539085) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one
PubChem CID7539085
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C16H20ClN3OS/c1-2-3-4-15(21)19-7-9-20(10-8-19)16-18-13-6-5-12(17)11-14(13)22-16/h5-6,11H,2-4,7-10H2,1H3
InChIKeyLRLURLCMZHCHSB-UHFFFAOYSA-N
XLogP3.79
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one (CID 7539085) is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one is CCCCC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one?
The InChIKey is LRLURLCMZHCHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-2-3-4-15(21)19-7-9-20(10-8-19)16-18-13-6-5-12(17)11-14(13)22-16/h5-6,11H,2-4,7-10H2,1H3.
What are the key properties of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one?
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one has a molecular weight of 337.88 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 7539085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).