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

C17H21N3O3S — CID 94164485

IUPAC[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone
SMILESO=C([C@H]1COCCO1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H21N3O3S/c21-17(14-12-22-9-10-23-14)20-7-5-19(6-8-20)11-16-18-13-3-1-2-4-15(13)24-16/h1-4,14H,5-12H2/t14-/m1/s1
InChIKeyDSRCHBWEOPIBTC-CQSZACIVSA-N
MW347.44 g/mol
LogP1.36
Rot. Bonds3

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

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone (PubChem CID 94164485) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone
PubChem CID94164485
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone
SMILESO=C([C@H]1COCCO1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H21N3O3S/c21-17(14-12-22-9-10-23-14)20-7-5-19(6-8-20)11-16-18-13-3-1-2-4-15(13)24-16/h1-4,14H,5-12H2/t14-/m1/s1
InChIKeyDSRCHBWEOPIBTC-CQSZACIVSA-N
XLogP1.36
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 9237767
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9206239
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015097
1,4-dioxan-2-yl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 74249525
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone
CID 8797033
2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 112764820
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9239348
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 122159174

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone (CID 94164485) is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone is O=C([C@H]1COCCO1)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone?
The InChIKey is DSRCHBWEOPIBTC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O3S/c21-17(14-12-22-9-10-23-14)20-7-5-19(6-8-20)11-16-18-13-3-1-2-4-15(13)24-16/h1-4,14H,5-12H2/t14-/m1/s1.
What are the key properties of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone?
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone has a molecular weight of 347.44 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone is sourced from PubChem (CID 94164485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).