3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid

C15H18N2O2S — CID 62215979

IUPAC3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C15H18N2O2S/c18-14(19)6-5-11-7-9-17(10-8-11)15-16-12-3-1-2-4-13(12)20-15/h1-4,11H,5-10H2,(H,18,19)
InChIKeyKKDAGRGGHCAQMZ-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.38
Rot. Bonds4

About 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid

3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid (PubChem CID 62215979) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
PubChem CID62215979
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C15H18N2O2S/c18-14(19)6-5-11-7-9-17(10-8-11)15-16-12-3-1-2-4-13(12)20-15/h1-4,11H,5-10H2,(H,18,19)
InChIKeyKKDAGRGGHCAQMZ-UHFFFAOYSA-N
XLogP3.38
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-propan-2-yloxamide
CID 121107882
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-cyclohexylacetamide
CID 121109192
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenoxyethanamine
CID 19749640
4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-2,6-dimethylmorpholine
CID 133338553
2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62824679
1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]piperidin-2-one
CID 133326124
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]furan-2-carboxamide
CID 121109173
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide
CID 121109264
1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121109364

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid (CID 62215979) is 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid?
The InChIKey is KKDAGRGGHCAQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c18-14(19)6-5-11-7-9-17(10-8-11)15-16-12-3-1-2-4-13(12)20-15/h1-4,11H,5-10H2,(H,18,19).
What are the key properties of 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid?
3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid has a molecular weight of 290.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 62215979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).