N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(5,8-dioxa-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide

C21H21N5O4S — CID 164533107

About N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(5,8-dioxa-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide

N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(5,8-dioxa-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide (PubChem CID 164533107) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(5,8-dioxa-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(5,8-dioxa-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide
• PubChem CID: 164533107
• Molecular Formula: C21H21N5O4S
• Molecular Weight: 439.50 g/mol
• Exact Mass: 439.13
• IUPAC Name: N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(5,8-dioxa-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide
• SMILES: N#C[C@@H]1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CC4(C3)OCCO4)cc12
• InChI: InChI=1S/C21H21N5O4S/c22-8-15-10-31-13-26(15)19(27)9-24-20(28)16-3-4-23-18-2-1-14(7-17(16)18)25-11-21(12-25)29-5-6-30-21/h1-4,7,15H,5-6,9-13H2,(H,24,28)/t15-/m1/s1
• InChIKey: IOYKLDJPKHRJEK-OAHLLOKOSA-N
• XLogP: 0.95
• TPSA: 107.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.50
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(5,8-dioxa-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide?

The IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(5,8-dioxa-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide (CID 164533107) is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(5,8-dioxa-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide.

What is the SMILES notation for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(5,8-dioxa-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide?

The canonical SMILES for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(5,8-dioxa-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide is N#C[C@@H]1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CC4(C3)OCCO4)cc12.

What is the InChIKey of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(5,8-dioxa-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide?

The InChIKey is IOYKLDJPKHRJEK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N5O4S/c22-8-15-10-31-13-26(15)19(27)9-24-20(28)16-3-4-23-18-2-1-14(7-17(16)18)25-11-21(12-25)29-5-6-30-21/h1-4,7,15H,5-6,9-13H2,(H,24,28)/t15-/m1/s1.

What are the key properties of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(5,8-dioxa-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide?

N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(5,8-dioxa-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(5,8-dioxa-2-azaspiro[3.4]octan-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 164533107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).