2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide

C20H21ClN4O2S — CID 30859261

IUPAC2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide
SMILESCN1CCN(c2nc3ccc(NC(=O)COc4ccc(Cl)cc4)cc3s2)CC1
InChIInChI=1S/C20H21ClN4O2S/c1-24-8-10-25(11-9-24)20-23-17-7-4-15(12-18(17)28-20)22-19(26)13-27-16-5-2-14(21)3-6-16/h2-7,12H,8-11,13H2,1H3,(H,22,26)
InChIKeyHVWJTAAUNGXEJC-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.72
Rot. Bonds5

About 2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide

2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide (PubChem CID 30859261) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide
PubChem CID30859261
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide
SMILESCN1CCN(c2nc3ccc(NC(=O)COc4ccc(Cl)cc4)cc3s2)CC1
InChIInChI=1S/C20H21ClN4O2S/c1-24-8-10-25(11-9-24)20-23-17-7-4-15(12-18(17)28-20)22-19(26)13-27-16-5-2-14(21)3-6-16/h2-7,12H,8-11,13H2,1H3,(H,22,26)
InChIKeyHVWJTAAUNGXEJC-UHFFFAOYSA-N
XLogP3.72
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
CID 8610919
2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide
CID 108765199
N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide
CID 46290875
2-(4-chlorophenoxy)-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 46264010
2-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
CID 119839201
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-phenoxyacetamide
CID 2995302
2-(3-chlorophenoxy)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 9473411
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 1362904
2-(4-chloro-2,6-dimethylphenoxy)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 7915180
1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone
CID 141421140
N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 44896245
3-acetamido-3-(4-chlorophenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
CID 55381431

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide (CID 30859261) is 2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide is CN1CCN(c2nc3ccc(NC(=O)COc4ccc(Cl)cc4)cc3s2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is HVWJTAAUNGXEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-24-8-10-25(11-9-24)20-23-17-7-4-15(12-18(17)28-20)22-19(26)13-27-16-5-2-14(21)3-6-16/h2-7,12H,8-11,13H2,1H3,(H,22,26).
What are the key properties of 2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide?
2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 416.93 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 30859261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).