9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one;3-(piperidin-1-ylmethyl)-4,5-dihydro-1,2-thiazole-5-carboxamide

C32H43N5O4S — CID 144568112

IUPAC9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one;3-(piperidin-1-ylmethyl)-4,5-dihydro-1,2-thiazole-5-carboxamide
SMILESCCC(=O)CCCCCCc1ncc(-c2cc3ccccc3nc2OC)o1.NC(=O)C1CC(CN2CCCCC2)=NS1
InChIInChI=1S/C22H26N2O3.C10H17N3OS/c1-3-17(25)11-6-4-5-7-13-21-23-15-20(27-21)18-14-16-10-8-9-12-19(16)24-22(18)26-2;11-10(14)9-6-8(12-15-9)7-13-4-2-1-3-5-13/h8-10,12,14-15H,3-7,11,13H2,1-2H3;9H,1-7H2,(H2,11,14)
InChIKeyMVQWIFPGVZXXMN-UHFFFAOYSA-N
MW593.79 g/mol
LogP6.19
Rot. Bonds13

About 9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one;3-(piperidin-1-ylmethyl)-4,5-dihydro-1,2-thiazole-5-carboxamide

9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one;3-(piperidin-1-ylmethyl)-4,5-dihydro-1,2-thiazole-5-carboxamide (PubChem CID 144568112) has the molecular formula C32H43N5O4S and a molecular weight of 593.79 g/mol. Its IUPAC name is 9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one;3-(piperidin-1-ylmethyl)-4,5-dihydro-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound Name9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one;3-(piperidin-1-ylmethyl)-4,5-dihydro-1,2-thiazole-5-carboxamide
PubChem CID144568112
Molecular FormulaC32H43N5O4S
Molecular Weight593.79 g/mol
Exact Mass593.30
IUPAC Name9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one;3-(piperidin-1-ylmethyl)-4,5-dihydro-1,2-thiazole-5-carboxamide
SMILESCCC(=O)CCCCCCc1ncc(-c2cc3ccccc3nc2OC)o1.NC(=O)C1CC(CN2CCCCC2)=NS1
InChIInChI=1S/C22H26N2O3.C10H17N3OS/c1-3-17(25)11-6-4-5-7-13-21-23-15-20(27-21)18-14-16-10-8-9-12-19(16)24-22(18)26-2;11-10(14)9-6-8(12-15-9)7-13-4-2-1-3-5-13/h8-10,12,14-15H,3-7,11,13H2,1-2H3;9H,1-7H2,(H2,11,14)
InChIKeyMVQWIFPGVZXXMN-UHFFFAOYSA-N
XLogP6.19
TPSA123.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one;3-(piperidin-1-ylmethyl)-4,5-dihydro-1,2-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one;3-(piperidin-1-ylmethyl)-4,5-dihydro-1,2-thiazole-5-carboxamide?
The IUPAC name of 9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one;3-(piperidin-1-ylmethyl)-4,5-dihydro-1,2-thiazole-5-carboxamide (CID 144568112) is 9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one;3-(piperidin-1-ylmethyl)-4,5-dihydro-1,2-thiazole-5-carboxamide.
What is the SMILES notation for 9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one;3-(piperidin-1-ylmethyl)-4,5-dihydro-1,2-thiazole-5-carboxamide?
The canonical SMILES for 9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one;3-(piperidin-1-ylmethyl)-4,5-dihydro-1,2-thiazole-5-carboxamide is CCC(=O)CCCCCCc1ncc(-c2cc3ccccc3nc2OC)o1.NC(=O)C1CC(CN2CCCCC2)=NS1.
What is the InChIKey of 9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one;3-(piperidin-1-ylmethyl)-4,5-dihydro-1,2-thiazole-5-carboxamide?
The InChIKey is MVQWIFPGVZXXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3.C10H17N3OS/c1-3-17(25)11-6-4-5-7-13-21-23-15-20(27-21)18-14-16-10-8-9-12-19(16)24-22(18)26-2;11-10(14)9-6-8(12-15-9)7-13-4-2-1-3-5-13/h8-10,12,14-15H,3-7,11,13H2,1-2H3;9H,1-7H2,(H2,11,14).
What are the key properties of 9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one;3-(piperidin-1-ylmethyl)-4,5-dihydro-1,2-thiazole-5-carboxamide?
9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one;3-(piperidin-1-ylmethyl)-4,5-dihydro-1,2-thiazole-5-carboxamide has a molecular weight of 593.79 g/mol, XLogP of 6.19, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one;3-(piperidin-1-ylmethyl)-4,5-dihydro-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 144568112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).