(3R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid

C15H21N3O3S — CID 154843637

IUPAC(3R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)NCc2nc3c(s2)CCCC3)C1
InChIInChI=1S/C15H21N3O3S/c19-14(20)10-4-3-7-18(9-10)15(21)16-8-13-17-11-5-1-2-6-12(11)22-13/h10H,1-9H2,(H,16,21)(H,19,20)/t10-/m1/s1
InChIKeyAYKZPANNPQDDNN-SNVBAGLBSA-N
MW323.42 g/mol
LogP2.03
Rot. Bonds3

About (3R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid

(3R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 154843637) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is (3R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID154843637
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name(3R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)NCc2nc3c(s2)CCCC3)C1
InChIInChI=1S/C15H21N3O3S/c19-14(20)10-4-3-7-18(9-10)15(21)16-8-13-17-11-5-1-2-6-12(11)22-13/h10H,1-9H2,(H,16,21)(H,19,20)/t10-/m1/s1
InChIKeyAYKZPANNPQDDNN-SNVBAGLBSA-N
XLogP2.03
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3S)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 81126323
1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 54962570
(3R)-1-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120311
ethyl 1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoyl)piperidine-3-carboxylate
CID 102556073
1-[(5-methylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62056913
3-hydroxy-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)piperidine-1-carboxamide
CID 91641522
(3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81123402
1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122004638
1-[(4-cyanophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62269126
(3S)-1-(cyclopropylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 81126444
4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63630024
(3S)-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81125435

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid (CID 154843637) is (3R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(C(=O)NCc2nc3c(s2)CCCC3)C1.
What is the InChIKey of (3R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is AYKZPANNPQDDNN-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21N3O3S/c19-14(20)10-4-3-7-18(9-10)15(21)16-8-13-17-11-5-1-2-6-12(11)22-13/h10H,1-9H2,(H,16,21)(H,19,20)/t10-/m1/s1.
What are the key properties of (3R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
(3R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 323.42 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 154843637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).