methyl 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-methylpropoxy]benzoate

C24H29N3O3S — CID 175571047

IUPACmethyl 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-methylpropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(C)(C)N2CCN(Cc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H29N3O3S/c1-24(2,17-30-19-10-8-18(9-11-19)23(28)29-3)27-14-12-26(13-15-27)16-22-25-20-6-4-5-7-21(20)31-22/h4-11H,12-17H2,1-3H3
InChIKeyKPABTZXVSSWVIA-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.06
Rot. Bonds7

About methyl 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-methylpropoxy]benzoate

methyl 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-methylpropoxy]benzoate (PubChem CID 175571047) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is methyl 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-methylpropoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-methylpropoxy]benzoate
PubChem CID175571047
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Namemethyl 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-methylpropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(C)(C)N2CCN(Cc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H29N3O3S/c1-24(2,17-30-19-10-8-18(9-11-19)23(28)29-3)27-14-12-26(13-15-27)16-22-25-20-6-4-5-7-21(20)31-22/h4-11H,12-17H2,1-3H3
InChIKeyKPABTZXVSSWVIA-UHFFFAOYSA-N
XLogP4.06
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-methylpropoxy]benzoate with MolForge

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 9237692
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate
CID 171779815
[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea
CID 78777861
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 8623931
4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 78878451
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112764805
methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate
CID 8961336
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 9391063
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399
N-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
CID 99179828
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-methylpropoxy]benzoate?
The IUPAC name of methyl 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-methylpropoxy]benzoate (CID 175571047) is methyl 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-methylpropoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-methylpropoxy]benzoate?
The canonical SMILES for methyl 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-methylpropoxy]benzoate is COC(=O)c1ccc(OCC(C)(C)N2CCN(Cc3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of methyl 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-methylpropoxy]benzoate?
The InChIKey is KPABTZXVSSWVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-24(2,17-30-19-10-8-18(9-11-19)23(28)29-3)27-14-12-26(13-15-27)16-22-25-20-6-4-5-7-21(20)31-22/h4-11H,12-17H2,1-3H3.
What are the key properties of methyl 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-methylpropoxy]benzoate?
methyl 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-methylpropoxy]benzoate has a molecular weight of 439.58 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-methylpropoxy]benzoate is sourced from PubChem (CID 175571047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).