2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

C24H28ClN3O3S — CID 108765540

IUPAC2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C24H28ClN3O3S/c1-24(2,3)18-14-17(30-4)6-8-20(18)31-15-22(29)27-9-11-28(12-10-27)23-26-19-7-5-16(25)13-21(19)32-23/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyNGKIHPSLUDJPGP-UHFFFAOYSA-N
MW474.03 g/mol
LogP4.98
Rot. Bonds5

About 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 108765540) has the molecular formula C24H28ClN3O3S and a molecular weight of 474.03 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID108765540
Molecular FormulaC24H28ClN3O3S
Molecular Weight474.03 g/mol
Exact Mass473.15
IUPAC Name2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C24H28ClN3O3S/c1-24(2,3)18-14-17(30-4)6-8-20(18)31-15-22(29)27-9-11-28(12-10-27)23-26-19-7-5-16(25)13-21(19)32-23/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyNGKIHPSLUDJPGP-UHFFFAOYSA-N
XLogP4.98
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.03
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (CID 108765540) is 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is COc1ccc(OCC(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)c(C(C)(C)C)c1.
What is the InChIKey of 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is NGKIHPSLUDJPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3S/c1-24(2,3)18-14-17(30-4)6-8-20(18)31-15-22(29)27-9-11-28(12-10-27)23-26-19-7-5-16(25)13-21(19)32-23/h5-8,13-14H,9-12,15H2,1-4H3.
What are the key properties of 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 474.03 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108765540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).