N-[4-(3-cyanophenyl)-5-(4-methylquinolin-6-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide

C26H21N5O2S — CID 169106625

About N-[4-(3-cyanophenyl)-5-(4-methylquinolin-6-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide

N-[4-(3-cyanophenyl)-5-(4-methylquinolin-6-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide (PubChem CID 169106625) has the molecular formula C26H21N5O2S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-5-(4-methylquinolin-6-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-cyanophenyl)-5-(4-methylquinolin-6-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
• PubChem CID: 169106625
• Molecular Formula: C26H21N5O2S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.14
• IUPAC Name: N-[4-(3-cyanophenyl)-5-(4-methylquinolin-6-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
• SMILES: Cc1ccnc2ccc(-c3sc(NC(=O)N4CC5(COC5)C4)nc3-c3cccc(C#N)c3)cc12
• InChI: InChI=1S/C26H21N5O2S/c1-16-7-8-28-21-6-5-19(10-20(16)21)23-22(18-4-2-3-17(9-18)11-27)29-24(34-23)30-25(32)31-12-26(13-31)14-33-15-26/h2-10H,12-15H2,1H3,(H,29,30,32)
• InChIKey: XQTPWUPRMHEQJP-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-5-(4-methylquinolin-6-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?

The IUPAC name of N-[4-(3-cyanophenyl)-5-(4-methylquinolin-6-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide (CID 169106625) is N-[4-(3-cyanophenyl)-5-(4-methylquinolin-6-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide.

What is the SMILES notation for N-[4-(3-cyanophenyl)-5-(4-methylquinolin-6-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?

The canonical SMILES for N-[4-(3-cyanophenyl)-5-(4-methylquinolin-6-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide is Cc1ccnc2ccc(-c3sc(NC(=O)N4CC5(COC5)C4)nc3-c3cccc(C#N)c3)cc12.

What is the InChIKey of N-[4-(3-cyanophenyl)-5-(4-methylquinolin-6-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?

The InChIKey is XQTPWUPRMHEQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S/c1-16-7-8-28-21-6-5-19(10-20(16)21)23-22(18-4-2-3-17(9-18)11-27)29-24(34-23)30-25(32)31-12-26(13-31)14-33-15-26/h2-10H,12-15H2,1H3,(H,29,30,32).

What are the key properties of N-[4-(3-cyanophenyl)-5-(4-methylquinolin-6-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?

N-[4-(3-cyanophenyl)-5-(4-methylquinolin-6-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-cyanophenyl)-5-(4-methylquinolin-6-yl)-1,3-thiazol-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 169106625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).