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

C18H18N2O2S2 — CID 4541545

IUPAC1-[1,3-benzothiazol-2-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccsc1)c1nc2ccccc2s1
InChIInChI=1S/C18H18N2O2S2/c21-18(22)14-6-3-4-9-20(14)16(12-8-10-23-11-12)17-19-13-5-1-2-7-15(13)24-17/h1-2,5,7-8,10-11,14,16H,3-4,6,9H2,(H,21,22)
InChIKeyPKLOAIQJZJHAJZ-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.39
Rot. Bonds4

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

1-[1,3-benzothiazol-2-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid (PubChem CID 4541545) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[1,3-benzothiazol-2-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzothiazol-2-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid
PubChem CID4541545
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name1-[1,3-benzothiazol-2-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccsc1)c1nc2ccccc2s1
InChIInChI=1S/C18H18N2O2S2/c21-18(22)14-6-3-4-9-20(14)16(12-8-10-23-11-12)17-19-13-5-1-2-7-15(13)24-17/h1-2,5,7-8,10-11,14,16H,3-4,6,9H2,(H,21,22)
InChIKeyPKLOAIQJZJHAJZ-UHFFFAOYSA-N
XLogP4.39
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.39
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(thiophen-3-yl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1,3-benzothiazol-2-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid (CID 4541545) is 1-[1,3-benzothiazol-2-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzothiazol-2-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1,3-benzothiazol-2-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccsc1)c1nc2ccccc2s1.
What is the InChIKey of 1-[1,3-benzothiazol-2-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid?
The InChIKey is PKLOAIQJZJHAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c21-18(22)14-6-3-4-9-20(14)16(12-8-10-23-11-12)17-19-13-5-1-2-7-15(13)24-17/h1-2,5,7-8,10-11,14,16H,3-4,6,9H2,(H,21,22).
What are the key properties of 1-[1,3-benzothiazol-2-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid?
1-[1,3-benzothiazol-2-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid has a molecular weight of 358.49 g/mol, XLogP of 4.39, 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(thiophen-3-yl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4541545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).