1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone

C18H23N3O3S — CID 95882648

IUPAC1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
SMILESO=C(COC[C@@H]1CCCO1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H23N3O3S/c22-17(13-23-12-14-4-3-11-24-14)20-7-9-21(10-8-20)18-19-15-5-1-2-6-16(15)25-18/h1-2,5-6,14H,3-4,7-13H2/t14-/m0/s1
InChIKeyNUSWVAGUFCMSCB-AWEZNQCLSA-N
MW361.47 g/mol
LogP2.14
Rot. Bonds5

About 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone

1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone (PubChem CID 95882648) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
PubChem CID95882648
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
SMILESO=C(COC[C@@H]1CCCO1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H23N3O3S/c22-17(13-23-12-14-4-3-11-24-14)20-7-9-21(10-8-20)18-19-15-5-1-2-6-16(15)25-18/h1-2,5-6,14H,3-4,7-13H2/t14-/m0/s1
InChIKeyNUSWVAGUFCMSCB-AWEZNQCLSA-N
XLogP2.14
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone with MolForge

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Related Compounds

1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 97128511
1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[[(2R)-oxan-2-yl]methoxy]ethanone
CID 97147496
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone
CID 99971048
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 51151996
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-methoxy-3-pyridinyl)methoxy]ethanone
CID 126822306
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 70738719
2-(oxan-2-ylmethoxy)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 70729669
[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 90610083
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone
CID 124754048

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone (CID 95882648) is 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone is O=C(COC[C@@H]1CCCO1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone?
The InChIKey is NUSWVAGUFCMSCB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O3S/c22-17(13-23-12-14-4-3-11-24-14)20-7-9-21(10-8-20)18-19-15-5-1-2-6-16(15)25-18/h1-2,5-6,14H,3-4,7-13H2/t14-/m0/s1.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone?
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone has a molecular weight of 361.47 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone is sourced from PubChem (CID 95882648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).