6-chloro-2-[4-[(3-ethoxy-4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole

C21H24ClN3OS — CID 71083481

IUPAC6-chloro-2-[4-[(3-ethoxy-4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCOc1cc(CN2CCN(c3nc4ccc(Cl)cc4s3)CC2)ccc1C
InChIInChI=1S/C21H24ClN3OS/c1-3-26-19-12-16(5-4-15(19)2)14-24-8-10-25(11-9-24)21-23-18-7-6-17(22)13-20(18)27-21/h4-7,12-13H,3,8-11,14H2,1-2H3
InChIKeyBVNFDUSVVQGUBT-UHFFFAOYSA-N
MW401.96 g/mol
LogP4.98
Rot. Bonds5

About 6-chloro-2-[4-[(3-ethoxy-4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole

6-chloro-2-[4-[(3-ethoxy-4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 71083481) has the molecular formula C21H24ClN3OS and a molecular weight of 401.96 g/mol. Its IUPAC name is 6-chloro-2-[4-[(3-ethoxy-4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-[4-[(3-ethoxy-4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID71083481
Molecular FormulaC21H24ClN3OS
Molecular Weight401.96 g/mol
Exact Mass401.13
IUPAC Name6-chloro-2-[4-[(3-ethoxy-4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCOc1cc(CN2CCN(c3nc4ccc(Cl)cc4s3)CC2)ccc1C
InChIInChI=1S/C21H24ClN3OS/c1-3-26-19-12-16(5-4-15(19)2)14-24-8-10-25(11-9-24)21-23-18-7-6-17(22)13-20(18)27-21/h4-7,12-13H,3,8-11,14H2,1-2H3
InChIKeyBVNFDUSVVQGUBT-UHFFFAOYSA-N
XLogP4.98
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2-[4-[(5-ethyl-2-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 71083374
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole
CID 90601908
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 8720069
2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole
CID 90601897
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1484927
6-chloro-2-(4-ethylpiperidin-1-yl)-1,3-benzothiazole
CID 71083482
6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081574
1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-amine
CID 68821598
6-chloro-2-[4-(6-chloro-2-ethylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
CID 108777459
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7539079
2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941357

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-[(3-ethoxy-4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-[4-[(3-ethoxy-4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (CID 71083481) is 6-chloro-2-[4-[(3-ethoxy-4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-[4-[(3-ethoxy-4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-[4-[(3-ethoxy-4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is CCOc1cc(CN2CCN(c3nc4ccc(Cl)cc4s3)CC2)ccc1C.
What is the InChIKey of 6-chloro-2-[4-[(3-ethoxy-4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is BVNFDUSVVQGUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3OS/c1-3-26-19-12-16(5-4-15(19)2)14-24-8-10-25(11-9-24)21-23-18-7-6-17(22)13-20(18)27-21/h4-7,12-13H,3,8-11,14H2,1-2H3.
What are the key properties of 6-chloro-2-[4-[(3-ethoxy-4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
6-chloro-2-[4-[(3-ethoxy-4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 401.96 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-[(3-ethoxy-4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 71083481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).