5-[3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]azetidine-1-carbonyl]-4,6-dimethylpyridine-2-carboxylic acid

C24H31N5O5S — CID 87689267

IUPAC5-[3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]azetidine-1-carbonyl]-4,6-dimethylpyridine-2-carboxylic acid
SMILESCONC(=O)N(Cc1ccsc1)C1CCN(C2CN(C(=O)c3c(C)cc(C(=O)O)nc3C)C2)CC1
InChIInChI=1S/C24H31N5O5S/c1-15-10-20(23(31)32)25-16(2)21(15)22(30)28-12-19(13-28)27-7-4-18(5-8-27)29(24(33)26-34-3)11-17-6-9-35-14-17/h6,9-10,14,18-19H,4-5,7-8,11-13H2,1-3H3,(H,26,33)(H,31,32)
InChIKeyDRVIKEWRPUNKPF-UHFFFAOYSA-N
MW501.61 g/mol
LogP2.52
Rot. Bonds7

About 5-[3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]azetidine-1-carbonyl]-4,6-dimethylpyridine-2-carboxylic acid

5-[3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]azetidine-1-carbonyl]-4,6-dimethylpyridine-2-carboxylic acid (PubChem CID 87689267) has the molecular formula C24H31N5O5S and a molecular weight of 501.61 g/mol. Its IUPAC name is 5-[3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]azetidine-1-carbonyl]-4,6-dimethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]azetidine-1-carbonyl]-4,6-dimethylpyridine-2-carboxylic acid
PubChem CID87689267
Molecular FormulaC24H31N5O5S
Molecular Weight501.61 g/mol
Exact Mass501.20
IUPAC Name5-[3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]azetidine-1-carbonyl]-4,6-dimethylpyridine-2-carboxylic acid
SMILESCONC(=O)N(Cc1ccsc1)C1CCN(C2CN(C(=O)c3c(C)cc(C(=O)O)nc3C)C2)CC1
InChIInChI=1S/C24H31N5O5S/c1-15-10-20(23(31)32)25-16(2)21(15)22(30)28-12-19(13-28)27-7-4-18(5-8-27)29(24(33)26-34-3)11-17-6-9-35-14-17/h6,9-10,14,18-19H,4-5,7-8,11-13H2,1-3H3,(H,26,33)(H,31,32)
InChIKeyDRVIKEWRPUNKPF-UHFFFAOYSA-N
XLogP2.52
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]azetidine-1-carbonyl]-4,6-dimethylpyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]azetidine-1-carbonyl]-4,6-dimethylpyridine-2-carboxylic acid (CID 87689267) is 5-[3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]azetidine-1-carbonyl]-4,6-dimethylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]azetidine-1-carbonyl]-4,6-dimethylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]azetidine-1-carbonyl]-4,6-dimethylpyridine-2-carboxylic acid is CONC(=O)N(Cc1ccsc1)C1CCN(C2CN(C(=O)c3c(C)cc(C(=O)O)nc3C)C2)CC1.
What is the InChIKey of 5-[3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]azetidine-1-carbonyl]-4,6-dimethylpyridine-2-carboxylic acid?
The InChIKey is DRVIKEWRPUNKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5S/c1-15-10-20(23(31)32)25-16(2)21(15)22(30)28-12-19(13-28)27-7-4-18(5-8-27)29(24(33)26-34-3)11-17-6-9-35-14-17/h6,9-10,14,18-19H,4-5,7-8,11-13H2,1-3H3,(H,26,33)(H,31,32).
What are the key properties of 5-[3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]azetidine-1-carbonyl]-4,6-dimethylpyridine-2-carboxylic acid?
5-[3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]azetidine-1-carbonyl]-4,6-dimethylpyridine-2-carboxylic acid has a molecular weight of 501.61 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]azetidine-1-carbonyl]-4,6-dimethylpyridine-2-carboxylic acid is sourced from PubChem (CID 87689267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).