7-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;1-sulfanylazetidine-3-carboxamide

C28H33N5O5S — CID 153399809

IUPAC7-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;1-sulfanylazetidine-3-carboxamide
SMILESCOc1cc2nc(C)ccc2cc1-c1cnc(CCCCCCC(=O)c2ccon2)o1.NC(=O)C1CN(S)C1
InChIInChI=1S/C24H25N3O4.C4H8N2OS/c1-16-9-10-17-13-18(22(29-2)14-20(17)26-16)23-15-25-24(31-23)8-6-4-3-5-7-21(28)19-11-12-30-27-19;5-4(7)3-1-6(8)2-3/h9-15H,3-8H2,1-2H3;3,8H,1-2H2,(H2,5,7)
InChIKeyMTPBZUCDXJNOBP-UHFFFAOYSA-N
MW551.67 g/mol
LogP4.82
Rot. Bonds11

About 7-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;1-sulfanylazetidine-3-carboxamide

7-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;1-sulfanylazetidine-3-carboxamide (PubChem CID 153399809) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is 7-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;1-sulfanylazetidine-3-carboxamide.

Molecular Properties

Compound Name7-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;1-sulfanylazetidine-3-carboxamide
PubChem CID153399809
Molecular FormulaC28H33N5O5S
Molecular Weight551.67 g/mol
Exact Mass551.22
IUPAC Name7-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;1-sulfanylazetidine-3-carboxamide
SMILESCOc1cc2nc(C)ccc2cc1-c1cnc(CCCCCCC(=O)c2ccon2)o1.NC(=O)C1CN(S)C1
InChIInChI=1S/C24H25N3O4.C4H8N2OS/c1-16-9-10-17-13-18(22(29-2)14-20(17)26-16)23-15-25-24(31-23)8-6-4-3-5-7-21(28)19-11-12-30-27-19;5-4(7)3-1-6(8)2-3/h9-15H,3-8H2,1-2H3;3,8H,1-2H2,(H2,5,7)
InChIKeyMTPBZUCDXJNOBP-UHFFFAOYSA-N
XLogP4.82
TPSA137.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;1-sulfanylazetidine-3-carboxamide?
The IUPAC name of 7-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;1-sulfanylazetidine-3-carboxamide (CID 153399809) is 7-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;1-sulfanylazetidine-3-carboxamide.
What is the SMILES notation for 7-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;1-sulfanylazetidine-3-carboxamide?
The canonical SMILES for 7-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;1-sulfanylazetidine-3-carboxamide is COc1cc2nc(C)ccc2cc1-c1cnc(CCCCCCC(=O)c2ccon2)o1.NC(=O)C1CN(S)C1.
What is the InChIKey of 7-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;1-sulfanylazetidine-3-carboxamide?
The InChIKey is MTPBZUCDXJNOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4.C4H8N2OS/c1-16-9-10-17-13-18(22(29-2)14-20(17)26-16)23-15-25-24(31-23)8-6-4-3-5-7-21(28)19-11-12-30-27-19;5-4(7)3-1-6(8)2-3/h9-15H,3-8H2,1-2H3;3,8H,1-2H2,(H2,5,7).
What are the key properties of 7-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;1-sulfanylazetidine-3-carboxamide?
7-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;1-sulfanylazetidine-3-carboxamide has a molecular weight of 551.67 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;1-sulfanylazetidine-3-carboxamide is sourced from PubChem (CID 153399809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).