1-[3-[4-(5-methylpyrimidin-2-yl)phenyl]-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid

C25H26N4O4S — CID 122469037

IUPAC1-[3-[4-(5-methylpyrimidin-2-yl)phenyl]-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid
SMILESCc1cnc(-c2ccc(CC(NC(=O)c3cccs3)C(=O)N3CCCC(C(=O)O)C3)cc2)nc1
InChIInChI=1S/C25H26N4O4S/c1-16-13-26-22(27-14-16)18-8-6-17(7-9-18)12-20(28-23(30)21-5-3-11-34-21)24(31)29-10-2-4-19(15-29)25(32)33/h3,5-9,11,13-14,19-20H,2,4,10,12,15H2,1H3,(H,28,30)(H,32,33)
InChIKeyOZJTYNZQGYIEAC-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.18
Rot. Bonds7

About 1-[3-[4-(5-methylpyrimidin-2-yl)phenyl]-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid

1-[3-[4-(5-methylpyrimidin-2-yl)phenyl]-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid (PubChem CID 122469037) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-[3-[4-(5-methylpyrimidin-2-yl)phenyl]-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(5-methylpyrimidin-2-yl)phenyl]-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid
PubChem CID122469037
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name1-[3-[4-(5-methylpyrimidin-2-yl)phenyl]-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid
SMILESCc1cnc(-c2ccc(CC(NC(=O)c3cccs3)C(=O)N3CCCC(C(=O)O)C3)cc2)nc1
InChIInChI=1S/C25H26N4O4S/c1-16-13-26-22(27-14-16)18-8-6-17(7-9-18)12-20(28-23(30)21-5-3-11-34-21)24(31)29-10-2-4-19(15-29)25(32)33/h3,5-9,11,13-14,19-20H,2,4,10,12,15H2,1H3,(H,28,30)(H,32,33)
InChIKeyOZJTYNZQGYIEAC-UHFFFAOYSA-N
XLogP3.18
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-(5-methylpyrimidin-2-yl)phenyl]-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid
CID 119167123
1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid
CID 119166031
1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
CID 118678963
1-[(2S)-3-[4-[5-[4-(4-tert-butylphenyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
CID 121406780
N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 24540042
(3R)-1-[(2S)-2-methyl-3-thiophen-2-ylpropanoyl]piperidine-3-carboxylic acid
CID 124576808
1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid
CID 118678959
1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid
CID 118678956
(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-(4-propylphenyl)pyrrolidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 121406923
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-dimethylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 121407045
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 121406812

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5-methylpyrimidin-2-yl)phenyl]-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3-[4-(5-methylpyrimidin-2-yl)phenyl]-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid (CID 122469037) is 1-[3-[4-(5-methylpyrimidin-2-yl)phenyl]-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(5-methylpyrimidin-2-yl)phenyl]-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[4-(5-methylpyrimidin-2-yl)phenyl]-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid is Cc1cnc(-c2ccc(CC(NC(=O)c3cccs3)C(=O)N3CCCC(C(=O)O)C3)cc2)nc1.
What is the InChIKey of 1-[3-[4-(5-methylpyrimidin-2-yl)phenyl]-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is OZJTYNZQGYIEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-16-13-26-22(27-14-16)18-8-6-17(7-9-18)12-20(28-23(30)21-5-3-11-34-21)24(31)29-10-2-4-19(15-29)25(32)33/h3,5-9,11,13-14,19-20H,2,4,10,12,15H2,1H3,(H,28,30)(H,32,33).
What are the key properties of 1-[3-[4-(5-methylpyrimidin-2-yl)phenyl]-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid?
1-[3-[4-(5-methylpyrimidin-2-yl)phenyl]-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 478.57 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(5-methylpyrimidin-2-yl)phenyl]-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122469037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).