[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone

C16H18ClN3O2S — CID 44917313

IUPAC[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C16H18ClN3O2S/c17-11-3-4-12-14(10-11)23-16(18-12)20-7-5-19(6-8-20)15(21)13-2-1-9-22-13/h3-4,10,13H,1-2,5-9H2
InChIKeyXHDVGURQELMZIF-UHFFFAOYSA-N
MW351.86 g/mol
LogP2.78
Rot. Bonds2

About [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone

[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 44917313) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID44917313
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C16H18ClN3O2S/c17-11-3-4-12-14(10-11)23-16(18-12)20-7-5-19(6-8-20)15(21)13-2-1-9-22-13/h3-4,10,13H,1-2,5-9H2
InChIKeyXHDVGURQELMZIF-UHFFFAOYSA-N
XLogP2.78
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopentylmethanone
CID 43982262
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-cyclohexylethanone
CID 43982264
[4-(2,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 113080191
4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 2795731
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 7027208
N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 5084878
[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 90610083
[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 41115263
4-(6-chloro-1,3-benzothiazol-2-yl)morpholine
CID 2741382
[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 2747131
4-(6-chloro-1,3-benzothiazol-2-yl)-N-methylmorpholine-2-carboxamide
CID 166602787

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone (CID 44917313) is [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is XHDVGURQELMZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c17-11-3-4-12-14(10-11)23-16(18-12)20-7-5-19(6-8-20)15(21)13-2-1-9-22-13/h3-4,10,13H,1-2,5-9H2.
What are the key properties of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 351.86 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 44917313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).