3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3-benzothiazol-2-one

C20H29N3OS — CID 24806899

IUPAC3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C20H29N3OS/c24-20-23(18-9-4-5-10-19(18)25-20)12-6-11-21-13-15-22(16-14-21)17-7-2-1-3-8-17/h4-5,9-10,17H,1-3,6-8,11-16H2
InChIKeyKUIPFHRLGGNMLR-UHFFFAOYSA-N
MW359.54 g/mol
LogP3.40
Rot. Bonds5

About 3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3-benzothiazol-2-one

3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3-benzothiazol-2-one (PubChem CID 24806899) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is 3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3-benzothiazol-2-one
PubChem CID24806899
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Name3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C20H29N3OS/c24-20-23(18-9-4-5-10-19(18)25-20)12-6-11-21-13-15-22(16-14-21)17-7-2-1-3-8-17/h4-5,9-10,17H,1-3,6-8,11-16H2
InChIKeyKUIPFHRLGGNMLR-UHFFFAOYSA-N
XLogP3.40
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3-benzothiazol-2-one (CID 24806899) is 3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1CCCN1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3-benzothiazol-2-one?
The InChIKey is KUIPFHRLGGNMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS/c24-20-23(18-9-4-5-10-19(18)25-20)12-6-11-21-13-15-22(16-14-21)17-7-2-1-3-8-17/h4-5,9-10,17H,1-3,6-8,11-16H2.
What are the key properties of 3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3-benzothiazol-2-one?
3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3-benzothiazol-2-one has a molecular weight of 359.54 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 24806899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).