methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate

C15H19N3O2S — CID 78982803

IUPACmethyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C15H19N3O2S/c1-20-14(19)6-7-17-8-10-18(11-9-17)15-16-12-4-2-3-5-13(12)21-15/h2-5H,6-11H2,1H3
InChIKeyNJVPFNQCQMAKIX-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.98
Rot. Bonds4

About methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate

methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate (PubChem CID 78982803) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate
PubChem CID78982803
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Namemethyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C15H19N3O2S/c1-20-14(19)6-7-17-8-10-18(11-9-17)15-16-12-4-2-3-5-13(12)21-15/h2-5H,6-11H2,1H3
InChIKeyNJVPFNQCQMAKIX-UHFFFAOYSA-N
XLogP1.98
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-propylpiperazin-1-yl)ethanone;propane
CID 143404437
butyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate
CID 78823510
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-butan-2-ylacetamide
CID 74652907
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 32680776
2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62824679
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-cyclopropylacetamide
CID 34042322
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 57312228
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole
CID 11725902
3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 60869878

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate (CID 78982803) is methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate is COC(=O)CCN1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate?
The InChIKey is NJVPFNQCQMAKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-20-14(19)6-7-17-8-10-18(11-9-17)15-16-12-4-2-3-5-13(12)21-15/h2-5H,6-11H2,1H3.
What are the key properties of methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate?
methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate has a molecular weight of 305.40 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate is sourced from PubChem (CID 78982803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).