(2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C22H25N3O3S — CID 7539764

IUPAC(2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(c3nc4cc(C)cc(C)c4s3)CC2)c1OC
InChIInChI=1S/C22H25N3O3S/c1-14-12-15(2)20-17(13-14)23-22(29-20)25-10-8-24(9-11-25)21(26)16-6-5-7-18(27-3)19(16)28-4/h5-7,12-13H,8-11H2,1-4H3
InChIKeyBVWQXHPUMJWVMO-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.89
Rot. Bonds4

About (2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 7539764) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID7539764
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(c3nc4cc(C)cc(C)c4s3)CC2)c1OC
InChIInChI=1S/C22H25N3O3S/c1-14-12-15(2)20-17(13-14)23-22(29-20)25-10-8-24(9-11-25)21(26)16-6-5-7-18(27-3)19(16)28-4/h5-7,12-13H,8-11H2,1-4H3
InChIKeyBVWQXHPUMJWVMO-UHFFFAOYSA-N
XLogP3.89
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,3-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539012
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 43982621
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 43982081
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 41116447
(2,3-dimethoxyphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]methanone
CID 53197196
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 7539700
(3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116480
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 18587324
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone
CID 7578972
1-[3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 41116489
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 7539147
1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 7597081

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 7539764) is (2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is COc1cccc(C(=O)N2CCN(c3nc4cc(C)cc(C)c4s3)CC2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is BVWQXHPUMJWVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-14-12-15(2)20-17(13-14)23-22(29-20)25-10-8-24(9-11-25)21(26)16-6-5-7-18(27-3)19(16)28-4/h5-7,12-13H,8-11H2,1-4H3.
What are the key properties of (2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 411.53 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 7539764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).