1-[1,3-benzothiazol-2-yl-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid

C19H20N2O2S2 — CID 3872405

IUPAC1-[1,3-benzothiazol-2-yl-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
SMILESCc1ccsc1C(c1nc2ccccc2s1)N1CCCCC1C(=O)O
InChIInChI=1S/C19H20N2O2S2/c1-12-9-11-24-17(12)16(21-10-5-4-7-14(21)19(22)23)18-20-13-6-2-3-8-15(13)25-18/h2-3,6,8-9,11,14,16H,4-5,7,10H2,1H3,(H,22,23)
InChIKeyLLIYLFIEHCRLFH-UHFFFAOYSA-N
MW372.52 g/mol
LogP4.69
Rot. Bonds4

About 1-[1,3-benzothiazol-2-yl-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid

1-[1,3-benzothiazol-2-yl-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid (PubChem CID 3872405) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 1-[1,3-benzothiazol-2-yl-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzothiazol-2-yl-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
PubChem CID3872405
Molecular FormulaC19H20N2O2S2
Molecular Weight372.52 g/mol
Exact Mass372.10
IUPAC Name1-[1,3-benzothiazol-2-yl-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
SMILESCc1ccsc1C(c1nc2ccccc2s1)N1CCCCC1C(=O)O
InChIInChI=1S/C19H20N2O2S2/c1-12-9-11-24-17(12)16(21-10-5-4-7-14(21)19(22)23)18-20-13-6-2-3-8-15(13)25-18/h2-3,6,8-9,11,14,16H,4-5,7,10H2,1H3,(H,22,23)
InChIKeyLLIYLFIEHCRLFH-UHFFFAOYSA-N
XLogP4.69
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzothiazol-2-yl-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1,3-benzothiazol-2-yl-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid (CID 3872405) is 1-[1,3-benzothiazol-2-yl-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzothiazol-2-yl-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1,3-benzothiazol-2-yl-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid is Cc1ccsc1C(c1nc2ccccc2s1)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[1,3-benzothiazol-2-yl-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The InChIKey is LLIYLFIEHCRLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S2/c1-12-9-11-24-17(12)16(21-10-5-4-7-14(21)19(22)23)18-20-13-6-2-3-8-15(13)25-18/h2-3,6,8-9,11,14,16H,4-5,7,10H2,1H3,(H,22,23).
What are the key properties of 1-[1,3-benzothiazol-2-yl-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
1-[1,3-benzothiazol-2-yl-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid has a molecular weight of 372.52 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzothiazol-2-yl-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3872405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).