1-[3,3-difluoro-5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylic acid

C17H19F2N3O4S — CID 135334826

IUPAC1-[3,3-difluoro-5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylic acid
SMILESO=C(NCCC(F)(F)CCN1CC(C(=O)O)C1)c1cc(-c2cccs2)on1
InChIInChI=1S/C17H19F2N3O4S/c18-17(19,4-6-22-9-11(10-22)16(24)25)3-5-20-15(23)12-8-13(26-21-12)14-2-1-7-27-14/h1-2,7-8,11H,3-6,9-10H2,(H,20,23)(H,24,25)
InChIKeyPYIXBBVAPCQRFI-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.56
Rot. Bonds9

About 1-[3,3-difluoro-5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylic acid

1-[3,3-difluoro-5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylic acid (PubChem CID 135334826) has the molecular formula C17H19F2N3O4S and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-[3,3-difluoro-5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3,3-difluoro-5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylic acid
PubChem CID135334826
Molecular FormulaC17H19F2N3O4S
Molecular Weight399.42 g/mol
Exact Mass399.11
IUPAC Name1-[3,3-difluoro-5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylic acid
SMILESO=C(NCCC(F)(F)CCN1CC(C(=O)O)C1)c1cc(-c2cccs2)on1
InChIInChI=1S/C17H19F2N3O4S/c18-17(19,4-6-22-9-11(10-22)16(24)25)3-5-20-15(23)12-8-13(26-21-12)14-2-1-7-27-14/h1-2,7-8,11H,3-6,9-10H2,(H,20,23)(H,24,25)
InChIKeyPYIXBBVAPCQRFI-UHFFFAOYSA-N
XLogP2.56
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3,3-difluoro-5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate
CID 135334759
N-[5-[3-[(4-hydroxyoxolan-3-yl)carbamoyl]azetidin-1-yl]pentyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 146446965
N-[5-[(3R,4R)-3-carbamoyl-4-hydroxypyrrolidin-1-yl]pentyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 146446912
N-(5-morpholin-4-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 135334778
6-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]hexanoic acid
CID 43170031
N-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 135334854
N-[5-(3-methylpiperidin-1-yl)pentyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 163542403
N-[2-(2-fluorophenyl)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 33195789
N-cyclopentyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 3242425
N-cyclobutyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 24794414
N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 176776996
methyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate
CID 135334809

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3,3-difluoro-5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylic acid (CID 135334826) is 1-[3,3-difluoro-5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3,3-difluoro-5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3,3-difluoro-5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylic acid is O=C(NCCC(F)(F)CCN1CC(C(=O)O)C1)c1cc(-c2cccs2)on1.
What is the InChIKey of 1-[3,3-difluoro-5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylic acid?
The InChIKey is PYIXBBVAPCQRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O4S/c18-17(19,4-6-22-9-11(10-22)16(24)25)3-5-20-15(23)12-8-13(26-21-12)14-2-1-7-27-14/h1-2,7-8,11H,3-6,9-10H2,(H,20,23)(H,24,25).
What are the key properties of 1-[3,3-difluoro-5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylic acid?
1-[3,3-difluoro-5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylic acid has a molecular weight of 399.42 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 135334826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).