[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone

C22H26N4O3S — CID 41006380

IUPAC[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCOc1ccc(OC)c2sc(N3CCN(C(=O)c4ccc(N(C)C)cc4)CC3)nc12
InChIInChI=1S/C22H26N4O3S/c1-24(2)16-7-5-15(6-8-16)21(27)25-11-13-26(14-12-25)22-23-19-17(28-3)9-10-18(29-4)20(19)30-22/h5-10H,11-14H2,1-4H3
InChIKeyZSQDMWRUEMZCOD-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.34
Rot. Bonds5

About [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone

[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone (PubChem CID 41006380) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
PubChem CID41006380
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCOc1ccc(OC)c2sc(N3CCN(C(=O)c4ccc(N(C)C)cc4)CC3)nc12
InChIInChI=1S/C22H26N4O3S/c1-24(2)16-7-5-15(6-8-16)21(27)25-11-13-26(14-12-25)22-23-19-17(28-3)9-10-18(29-4)20(19)30-22/h5-10H,11-14H2,1-4H3
InChIKeyZSQDMWRUEMZCOD-UHFFFAOYSA-N
XLogP3.34
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7540163
1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 18580616
N-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 43981987
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 41074391
N,N-bis(2-cyanoethyl)-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981968
[4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539838
N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 41116727
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 41116667
1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone
CID 121081720
4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43981993
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 18580621
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41116057

Frequently Asked Questions

What is the IUPAC name of [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone?
The IUPAC name of [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone (CID 41006380) is [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone?
The canonical SMILES for [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone is COc1ccc(OC)c2sc(N3CCN(C(=O)c4ccc(N(C)C)cc4)CC3)nc12.
What is the InChIKey of [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone?
The InChIKey is ZSQDMWRUEMZCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-24(2)16-7-5-15(6-8-16)21(27)25-11-13-26(14-12-25)22-23-19-17(28-3)9-10-18(29-4)20(19)30-22/h5-10H,11-14H2,1-4H3.
What are the key properties of [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone?
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone has a molecular weight of 426.54 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 41006380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).