1-[3-[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxylic acid

C25H25N3O5S2 — CID 71112831

IUPAC1-[3-[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxylic acid
SMILESO=C1c2ccccc2OC1c1csc(N(CCCN2CCCCC2C(=O)O)C(=O)c2cccs2)n1
InChIInChI=1S/C25H25N3O5S2/c29-21-16-7-1-2-9-19(16)33-22(21)17-15-35-25(26-17)28(23(30)20-10-5-14-34-20)13-6-12-27-11-4-3-8-18(27)24(31)32/h1-2,5,7,9-10,14-15,18,22H,3-4,6,8,11-13H2,(H,31,32)
InChIKeyNZKPIEVIWCUVDW-UHFFFAOYSA-N
MW511.63 g/mol
LogP4.50
Rot. Bonds8

About 1-[3-[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxylic acid

1-[3-[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxylic acid (PubChem CID 71112831) has the molecular formula C25H25N3O5S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 1-[3-[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxylic acid
PubChem CID71112831
Molecular FormulaC25H25N3O5S2
Molecular Weight511.63 g/mol
Exact Mass511.12
IUPAC Name1-[3-[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxylic acid
SMILESO=C1c2ccccc2OC1c1csc(N(CCCN2CCCCC2C(=O)O)C(=O)c2cccs2)n1
InChIInChI=1S/C25H25N3O5S2/c29-21-16-7-1-2-9-19(16)33-22(21)17-15-35-25(26-17)28(23(30)20-10-5-14-34-20)13-6-12-27-11-4-3-8-18(27)24(31)32/h1-2,5,7,9-10,14-15,18,22H,3-4,6,8,11-13H2,(H,31,32)
InChIKeyNZKPIEVIWCUVDW-UHFFFAOYSA-N
XLogP4.50
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxylic acid (CID 71112831) is 1-[3-[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxylic acid is O=C1c2ccccc2OC1c1csc(N(CCCN2CCCCC2C(=O)O)C(=O)c2cccs2)n1.
What is the InChIKey of 1-[3-[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxylic acid?
The InChIKey is NZKPIEVIWCUVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S2/c29-21-16-7-1-2-9-19(16)33-22(21)17-15-35-25(26-17)28(23(30)20-10-5-14-34-20)13-6-12-27-11-4-3-8-18(27)24(31)32/h1-2,5,7,9-10,14-15,18,22H,3-4,6,8,11-13H2,(H,31,32).
What are the key properties of 1-[3-[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxylic acid?
1-[3-[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxylic acid has a molecular weight of 511.63 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 71112831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).