4-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one

C21H23N3OS — CID 2099902

IUPAC4-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCc1nc2ccccc2s1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H23N3OS/c25-21(12-6-11-20-22-18-9-4-5-10-19(18)26-20)24-15-13-23(14-16-24)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2
InChIKeyAZOLWIFGYAOYTE-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.97
Rot. Bonds5

About 4-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one

4-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one (PubChem CID 2099902) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one
PubChem CID2099902
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCc1nc2ccccc2s1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H23N3OS/c25-21(12-6-11-20-22-18-9-4-5-10-19(18)26-20)24-15-13-23(14-16-24)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2
InChIKeyAZOLWIFGYAOYTE-UHFFFAOYSA-N
XLogP3.97
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one (CID 2099902) is 4-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one is O=C(CCCc1nc2ccccc2s1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one?
The InChIKey is AZOLWIFGYAOYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c25-21(12-6-11-20-22-18-9-4-5-10-19(18)26-20)24-15-13-23(14-16-24)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one?
4-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one has a molecular weight of 365.50 g/mol, XLogP of 3.97, 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-yl)-1-(4-phenylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 2099902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).