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

C22H25N3O3S2 — CID 41028543

IUPAC[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3c(C)c(C)ccc3s2)CC1
InChIInChI=1S/C22H25N3O3S2/c1-4-30(27,28)19-8-6-5-7-17(19)21(26)24-11-13-25(14-12-24)22-23-20-16(3)15(2)9-10-18(20)29-22/h5-10H,4,11-14H2,1-3H3
InChIKeyPELWWBILUOLAJP-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.67
Rot. Bonds4

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

[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone (PubChem CID 41028543) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
PubChem CID41028543
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3c(C)c(C)ccc3s2)CC1
InChIInChI=1S/C22H25N3O3S2/c1-4-30(27,28)19-8-6-5-7-17(19)21(26)24-11-13-25(14-12-24)22-23-20-16(3)15(2)9-10-18(20)29-22/h5-10H,4,11-14H2,1-3H3
InChIKeyPELWWBILUOLAJP-UHFFFAOYSA-N
XLogP3.67
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone?
The IUPAC name of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone (CID 41028543) is [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone?
The canonical SMILES for [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone is CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3c(C)c(C)ccc3s2)CC1.
What is the InChIKey of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone?
The InChIKey is PELWWBILUOLAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-4-30(27,28)19-8-6-5-7-17(19)21(26)24-11-13-25(14-12-24)22-23-20-16(3)15(2)9-10-18(20)29-22/h5-10H,4,11-14H2,1-3H3.
What are the key properties of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone?
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone has a molecular weight of 443.59 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone is sourced from PubChem (CID 41028543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).