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

C24H29N3O2S — CID 171779821

IUPACmethyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropyl)benzoate
SMILESCOC(=O)c1ccc(CC(C)C)cc1N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C24H29N3O2S/c1-17(2)14-18-8-9-19(24(28)29-3)21(15-18)27-12-10-26(11-13-27)16-23-25-20-6-4-5-7-22(20)30-23/h4-9,15,17H,10-14,16H2,1-3H3
InChIKeyMLCZKNVKPBWNMJ-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.60
Rot. Bonds6

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

methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropyl)benzoate (PubChem CID 171779821) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropyl)benzoate
PubChem CID171779821
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Namemethyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropyl)benzoate
SMILESCOC(=O)c1ccc(CC(C)C)cc1N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C24H29N3O2S/c1-17(2)14-18-8-9-19(24(28)29-3)21(15-18)27-12-10-26(11-13-27)16-23-25-20-6-4-5-7-22(20)30-23/h4-9,15,17H,10-14,16H2,1-3H3
InChIKeyMLCZKNVKPBWNMJ-UHFFFAOYSA-N
XLogP4.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate
CID 171779815
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 8623931
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile
CID 171779928
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
CID 171779860
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
(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
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 9237692
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 112771056
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112764805

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropyl)benzoate?
The IUPAC name of methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropyl)benzoate (CID 171779821) is methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropyl)benzoate.
What is the SMILES notation for methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropyl)benzoate?
The canonical SMILES for methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropyl)benzoate is COC(=O)c1ccc(CC(C)C)cc1N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropyl)benzoate?
The InChIKey is MLCZKNVKPBWNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-17(2)14-18-8-9-19(24(28)29-3)21(15-18)27-12-10-26(11-13-27)16-23-25-20-6-4-5-7-22(20)30-23/h4-9,15,17H,10-14,16H2,1-3H3.
What are the key properties of methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropyl)benzoate?
methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropyl)benzoate has a molecular weight of 423.58 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-methylpropyl)benzoate is sourced from PubChem (CID 171779821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).