1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

C19H22ClN5O2S — CID 43994858

IUPAC1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCOc1ccc(Cl)c2sc(N3CCN(C(=O)Cn4nc(C)cc4C)CC3)nc12
InChIInChI=1S/C19H22ClN5O2S/c1-12-10-13(2)25(22-12)11-16(26)23-6-8-24(9-7-23)19-21-17-15(27-3)5-4-14(20)18(17)28-19/h4-5,10H,6-9,11H2,1-3H3
InChIKeyRBPKBXFFXJQECO-UHFFFAOYSA-N
MW419.94 g/mol
LogP3.12
Rot. Bonds4

About 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 43994858) has the molecular formula C19H22ClN5O2S and a molecular weight of 419.94 g/mol. Its IUPAC name is 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID43994858
Molecular FormulaC19H22ClN5O2S
Molecular Weight419.94 g/mol
Exact Mass419.12
IUPAC Name1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCOc1ccc(Cl)c2sc(N3CCN(C(=O)Cn4nc(C)cc4C)CC3)nc12
InChIInChI=1S/C19H22ClN5O2S/c1-12-10-13(2)25(22-12)11-16(26)23-6-8-24(9-7-23)19-21-17-15(27-3)5-4-14(20)18(17)28-19/h4-5,10H,6-9,11H2,1-3H3
InChIKeyRBPKBXFFXJQECO-UHFFFAOYSA-N
XLogP3.12
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.94
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone
CID 7590243
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 41074436
3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 18580623
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 41074431
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 43994856
4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941721
1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 18580616
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 25284725
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7540233
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 43962639
N-benzyl-4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 121081265
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 41074391

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 43994858) is 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is COc1ccc(Cl)c2sc(N3CCN(C(=O)Cn4nc(C)cc4C)CC3)nc12.
What is the InChIKey of 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is RBPKBXFFXJQECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2S/c1-12-10-13(2)25(22-12)11-16(26)23-6-8-24(9-7-23)19-21-17-15(27-3)5-4-14(20)18(17)28-19/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 419.94 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 43994858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).