2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole

C20H23N3O2S2 — CID 121081825

IUPAC2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
SMILESCc1ccc(C)c(N2CCN(c3nc4ccc(S(C)(=O)=O)cc4s3)CC2)c1
InChIInChI=1S/C20H23N3O2S2/c1-14-4-5-15(2)18(12-14)22-8-10-23(11-9-22)20-21-17-7-6-16(27(3,24)25)13-19(17)26-20/h4-7,12-13H,8-11H2,1-3H3
InChIKeyAPOJDQNNSPSMRE-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.64
Rot. Bonds3

About 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole

2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole (PubChem CID 121081825) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
PubChem CID121081825
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
SMILESCc1ccc(C)c(N2CCN(c3nc4ccc(S(C)(=O)=O)cc4s3)CC2)c1
InChIInChI=1S/C20H23N3O2S2/c1-14-4-5-15(2)18(12-14)22-8-10-23(11-9-22)20-21-17-7-6-16(27(3,24)25)13-19(17)26-20/h4-7,12-13H,8-11H2,1-3H3
InChIKeyAPOJDQNNSPSMRE-UHFFFAOYSA-N
XLogP3.64
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole (CID 121081825) is 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole is Cc1ccc(C)c(N2CCN(c3nc4ccc(S(C)(=O)=O)cc4s3)CC2)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole?
The InChIKey is APOJDQNNSPSMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-14-4-5-15(2)18(12-14)22-8-10-23(11-9-22)20-21-17-7-6-16(27(3,24)25)13-19(17)26-20/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole?
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole has a molecular weight of 401.56 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole is sourced from PubChem (CID 121081825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).