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

C20H19BrN2O2S — CID 3925536

IUPAC1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccc(Br)c1)c1nc2ccccc2s1
InChIInChI=1S/C20H19BrN2O2S/c21-14-7-5-6-13(12-14)18(23-11-4-3-9-16(23)20(24)25)19-22-15-8-1-2-10-17(15)26-19/h1-2,5-8,10,12,16,18H,3-4,9,11H2,(H,24,25)
InChIKeyNZXKZVJUIUWPOR-UHFFFAOYSA-N
MW431.36 g/mol
LogP5.09
Rot. Bonds4

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

1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3925536) has the molecular formula C20H19BrN2O2S and a molecular weight of 431.36 g/mol. Its IUPAC name is 1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3925536
Molecular FormulaC20H19BrN2O2S
Molecular Weight431.36 g/mol
Exact Mass430.04
IUPAC Name1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccc(Br)c1)c1nc2ccccc2s1
InChIInChI=1S/C20H19BrN2O2S/c21-14-7-5-6-13(12-14)18(23-11-4-3-9-16(23)20(24)25)19-22-15-8-1-2-10-17(15)26-19/h1-2,5-8,10,12,16,18H,3-4,9,11H2,(H,24,25)
InChIKeyNZXKZVJUIUWPOR-UHFFFAOYSA-N
XLogP5.09
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3935650
1-[1,3-benzothiazol-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4236941
1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5196309
1-[1,3-benzothiazol-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3894473
1-[1,3-benzothiazol-2-yl-(5-bromo-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5145154
1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 4563543
1-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 5217121
1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3554521
1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 4033647
1-[1,3-benzothiazol-2-yl(thiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3902125
1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3528715
1-[(3-bromophenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 4579065

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid (CID 3925536) is 1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1cccc(Br)c1)c1nc2ccccc2s1.
What is the InChIKey of 1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is NZXKZVJUIUWPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2S/c21-14-7-5-6-13(12-14)18(23-11-4-3-9-16(23)20(24)25)19-22-15-8-1-2-10-17(15)26-19/h1-2,5-8,10,12,16,18H,3-4,9,11H2,(H,24,25).
What are the key properties of 1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid?
1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 431.36 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3925536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).