[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone

C18H23N3O2S — CID 95590599

IUPAC[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
SMILESC[C@H](c1nc2ccccc2s1)N1CCN(C(=O)[C@H]2CCCO2)CC1
InChIInChI=1S/C18H23N3O2S/c1-13(17-19-14-5-2-3-7-16(14)24-17)20-8-10-21(11-9-20)18(22)15-6-4-12-23-15/h2-3,5,7,13,15H,4,6,8-12H2,1H3/t13-,15-/m1/s1
InChIKeyPRHGJUVZFHUEOD-UKRRQHHQSA-N
MW345.47 g/mol
LogP2.68
Rot. Bonds3

About [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone

[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone (PubChem CID 95590599) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
PubChem CID95590599
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
SMILESC[C@H](c1nc2ccccc2s1)N1CCN(C(=O)[C@H]2CCCO2)CC1
InChIInChI=1S/C18H23N3O2S/c1-13(17-19-14-5-2-3-7-16(14)24-17)20-8-10-21(11-9-20)18(22)15-6-4-12-23-15/h2-3,5,7,13,15H,4,6,8-12H2,1H3/t13-,15-/m1/s1
InChIKeyPRHGJUVZFHUEOD-UKRRQHHQSA-N
XLogP2.68
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone with MolForge

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Related Compounds

[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 56810069
1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 9237767
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone
CID 46612618
oxolan-2-yl-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 86844171
[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 90610083
[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 41012818
oxolan-2-yl-[4-(1-phenylpropan-2-yl)piperazin-1-yl]methanone
CID 110399555
[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 31422853
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 31422852
2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 51869364
ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46492355

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The IUPAC name of [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone (CID 95590599) is [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone.
What is the SMILES notation for [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The canonical SMILES for [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone is C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)[C@H]2CCCO2)CC1.
What is the InChIKey of [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The InChIKey is PRHGJUVZFHUEOD-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13(17-19-14-5-2-3-7-16(14)24-17)20-8-10-21(11-9-20)18(22)15-6-4-12-23-15/h2-3,5,7,13,15H,4,6,8-12H2,1H3/t13-,15-/m1/s1.
What are the key properties of [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone?
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone has a molecular weight of 345.47 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone is sourced from PubChem (CID 95590599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).