1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid

C20H19BrN2O2S — CID 4019074

IUPAC1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2nc3ccccc3s2)c2ccccc2Br)CC1
InChIInChI=1S/C20H19BrN2O2S/c21-15-6-2-1-5-14(15)18(23-11-9-13(10-12-23)20(24)25)19-22-16-7-3-4-8-17(16)26-19/h1-8,13,18H,9-12H2,(H,24,25)
InChIKeyYUSVGKAVXKUMHZ-UHFFFAOYSA-N
MW431.36 g/mol
LogP4.94
Rot. Bonds4

About 1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid

1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4019074) has the molecular formula C20H19BrN2O2S and a molecular weight of 431.36 g/mol. Its IUPAC name is 1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4019074
Molecular FormulaC20H19BrN2O2S
Molecular Weight431.36 g/mol
Exact Mass430.04
IUPAC Name1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2nc3ccccc3s2)c2ccccc2Br)CC1
InChIInChI=1S/C20H19BrN2O2S/c21-15-6-2-1-5-14(15)18(23-11-9-13(10-12-23)20(24)25)19-22-16-7-3-4-8-17(16)26-19/h1-8,13,18H,9-12H2,(H,24,25)
InChIKeyYUSVGKAVXKUMHZ-UHFFFAOYSA-N
XLogP4.94
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1,3-benzothiazol-2-yl-(2-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3958005
1-[1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3662771
1-[bis(2-bromophenyl)methyl]piperidine-4-carboxylic acid
CID 4285852
1-[1,3-benzothiazol-2-yl-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 5185879
1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 5138968
1-[(2-bromophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-4-carboxylic acid
CID 5007255
1-[1,3-benzothiazol-2-yl(phenyl)methyl]-N-(cyclopropylmethyl)piperidine-4-carboxamide
CID 44528942
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3935650
1-[1,3-benzothiazol-2-yl-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5092030
1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 3925536
4-[1-(1,3-benzothiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid
CID 65054809

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid (CID 4019074) is 1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2nc3ccccc3s2)c2ccccc2Br)CC1.
What is the InChIKey of 1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is YUSVGKAVXKUMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2S/c21-15-6-2-1-5-14(15)18(23-11-9-13(10-12-23)20(24)25)19-22-16-7-3-4-8-17(16)26-19/h1-8,13,18H,9-12H2,(H,24,25).
What are the key properties of 1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid?
1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 431.36 g/mol, XLogP of 4.94, 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-(2-bromophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4019074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).