2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C19H21N3O4S — CID 119245327

IUPAC2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)C2CCCN(C(=O)Cc3ccccc3)C2)n1
InChIInChI=1S/C19H21N3O4S/c23-17(9-13-5-2-1-3-6-13)22-8-4-7-14(11-22)18(24)20-10-16-21-15(12-27-16)19(25)26/h1-3,5-6,12,14H,4,7-11H2,(H,20,24)(H,25,26)
InChIKeyRNCOAEKHFXSKCG-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.94
Rot. Bonds6

About 2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119245327) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119245327
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)C2CCCN(C(=O)Cc3ccccc3)C2)n1
InChIInChI=1S/C19H21N3O4S/c23-17(9-13-5-2-1-3-6-13)22-8-4-7-14(11-22)18(24)20-10-16-21-15(12-27-16)19(25)26/h1-3,5-6,12,14H,4,7-11H2,(H,20,24)(H,25,26)
InChIKeyRNCOAEKHFXSKCG-UHFFFAOYSA-N
XLogP1.94
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244732
2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380665
1-[2-(4-fluorophenyl)acetyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 56586095
(3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 177213828
(3S)-1-(2-phenylacetyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94098690
2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380661
N-(2-aminoethyl)-1-(2-benzyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxamide;dihydrochloride
CID 119479884
N-benzyl-1-propanoylpiperidine-3-carboxamide
CID 47255092
N-[(2-hydroxycyclopentyl)methyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 111464083
1-(2-phenylacetyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-3-carboxamide
CID 55652415
1-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 55739487
2-[(cyclopent-3-ene-1-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380657

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119245327) is 2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CNC(=O)C2CCCN(C(=O)Cc3ccccc3)C2)n1.
What is the InChIKey of 2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RNCOAEKHFXSKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c23-17(9-13-5-2-1-3-6-13)22-8-4-7-14(11-22)18(24)20-10-16-21-15(12-27-16)19(25)26/h1-3,5-6,12,14H,4,7-11H2,(H,20,24)(H,25,26).
What are the key properties of 2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 387.46 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119245327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).