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

C17H21N3O2S — CID 9237767

IUPAC[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
SMILESO=C([C@H]1CCCO1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H21N3O2S/c21-17(14-5-3-11-22-14)20-9-7-19(8-10-20)12-16-18-13-4-1-2-6-15(13)23-16/h1-2,4,6,14H,3,5,7-12H2/t14-/m1/s1
InChIKeyNCCZMROWRRBQMQ-CQSZACIVSA-N
MW331.44 g/mol
LogP2.12
Rot. Bonds3

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

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone (PubChem CID 9237767) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
PubChem CID9237767
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
SMILESO=C([C@H]1CCCO1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H21N3O2S/c21-17(14-5-3-11-22-14)20-9-7-19(8-10-20)12-16-18-13-4-1-2-6-15(13)23-16/h1-2,4,6,14H,3,5,7-12H2/t14-/m1/s1
InChIKeyNCCZMROWRRBQMQ-CQSZACIVSA-N
XLogP2.12
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone
CID 94164485
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015097
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9206239
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 56810069
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95590599
[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 90610083
1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 9225905
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
[4-[(3-chloro-4-methylquinolin-2-yl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 18129591
[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 41012818

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone (CID 9237767) is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone is O=C([C@H]1CCCO1)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The InChIKey is NCCZMROWRRBQMQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-17(14-5-3-11-22-14)20-9-7-19(8-10-20)12-16-18-13-4-1-2-6-15(13)23-16/h1-2,4,6,14H,3,5,7-12H2/t14-/m1/s1.
What are the key properties of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone?
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone has a molecular weight of 331.44 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone is sourced from PubChem (CID 9237767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).