(3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid

C14H16N2O3S — CID 94216624

IUPAC(3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nc(N3CCC[C@H](C(=O)O)C3)sc2c1
InChIInChI=1S/C14H16N2O3S/c1-19-10-4-5-11-12(7-10)20-14(15-11)16-6-2-3-9(8-16)13(17)18/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyDBRXERPCJNUORM-VIFPVBQESA-N
MW292.36 g/mol
LogP2.61
Rot. Bonds3

About (3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid

(3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid (PubChem CID 94216624) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is (3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid
PubChem CID94216624
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name(3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nc(N3CCC[C@H](C(=O)O)C3)sc2c1
InChIInChI=1S/C14H16N2O3S/c1-19-10-4-5-11-12(7-10)20-14(15-11)16-6-2-3-9(8-16)13(17)18/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyDBRXERPCJNUORM-VIFPVBQESA-N
XLogP2.61
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722
N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 156601314
[4-(2-hydroxyphenyl)piperazin-1-yl]-[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 90612052
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylphenyl)piperidine-3-carboxamide
CID 90611939
[4-(4-chlorophenyl)piperazin-1-yl]-[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 90612025
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-pyridin-3-ylpiperidine-3-carboxamide
CID 71802535
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide
CID 90612068
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(3-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 90612016
N-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 22422121
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 15992581
1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
CID 56724809
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 90612073

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid (CID 94216624) is (3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid is COc1ccc2nc(N3CCC[C@H](C(=O)O)C3)sc2c1.
What is the InChIKey of (3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid?
The InChIKey is DBRXERPCJNUORM-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-19-10-4-5-11-12(7-10)20-14(15-11)16-6-2-3-9(8-16)13(17)18/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid?
(3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 94216624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).