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

C24H29N3O3S — CID 171779815

IUPACmethyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate
SMILESCOC(=O)c1ccc(OCC(C)C)cc1N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C24H29N3O3S/c1-17(2)16-30-18-8-9-19(24(28)29-3)21(14-18)27-12-10-26(11-13-27)15-23-25-20-6-4-5-7-22(20)31-23/h4-9,14,17H,10-13,15-16H2,1-3H3
InChIKeyMCZYCIYUKLNCNE-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.44
Rot. Bonds7

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

methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate (PubChem CID 171779815) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate
PubChem CID171779815
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Namemethyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate
SMILESCOC(=O)c1ccc(OCC(C)C)cc1N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C24H29N3O3S/c1-17(2)16-30-18-8-9-19(24(28)29-3)21(14-18)27-12-10-26(11-13-27)15-23-25-20-6-4-5-7-22(20)31-23/h4-9,14,17H,10-13,15-16H2,1-3H3
InChIKeyMCZYCIYUKLNCNE-UHFFFAOYSA-N
XLogP4.44
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 ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropyl)benzoate
CID 171779821
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112764805
methyl 4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-methylpropoxy]benzoate
CID 175571047
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 9391063
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-ethylsulfanylbenzamide
CID 167443743
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 9237692
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile
CID 171779811
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9390444
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 112771056

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate?
The IUPAC name of methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate (CID 171779815) is methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate?
The canonical SMILES for methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate is COC(=O)c1ccc(OCC(C)C)cc1N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate?
The InChIKey is MCZYCIYUKLNCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-17(2)16-30-18-8-9-19(24(28)29-3)21(14-18)27-12-10-26(11-13-27)15-23-25-20-6-4-5-7-22(20)31-23/h4-9,14,17H,10-13,15-16H2,1-3H3.
What are the key properties of methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate?
methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate has a molecular weight of 439.58 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 171779815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).