[4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C22H26N4OS — CID 7539838

IUPAC[4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(C)c2nc(N3CCN(C(=O)c4ccc(N(C)C)cc4)CC3)sc2c1
InChIInChI=1S/C22H26N4OS/c1-15-13-16(2)20-19(14-15)28-22(23-20)26-11-9-25(10-12-26)21(27)17-5-7-18(8-6-17)24(3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyDNCOHYDYERLXSA-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.94
Rot. Bonds3

About [4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

[4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 7539838) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID7539838
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name[4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(C)c2nc(N3CCN(C(=O)c4ccc(N(C)C)cc4)CC3)sc2c1
InChIInChI=1S/C22H26N4OS/c1-15-13-16(2)20-19(14-15)28-22(23-20)26-11-9-25(10-12-26)21(27)17-5-7-18(8-6-17)24(3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyDNCOHYDYERLXSA-UHFFFAOYSA-N
XLogP3.94
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-bromophenyl)-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116534
2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941699
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7539819
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 41006380
1-[3-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 41116558
[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 121083247
[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 7578593
S-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate
CID 16949247
(E)-1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 7292665
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7577696
1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7539840
2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 41116552

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 7539838) is [4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is Cc1cc(C)c2nc(N3CCN(C(=O)c4ccc(N(C)C)cc4)CC3)sc2c1.
What is the InChIKey of [4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is DNCOHYDYERLXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-15-13-16(2)20-19(14-15)28-22(23-20)26-11-9-25(10-12-26)21(27)17-5-7-18(8-6-17)24(3)4/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of [4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
[4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 394.54 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 7539838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).