4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide

C21H18N6O2S — CID 158687312

About 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 158687312) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide
• PubChem CID: 158687312
• Molecular Formula: C21H18N6O2S
• Molecular Weight: 418.48 g/mol
• Exact Mass: 418.12
• IUPAC Name: 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide
• SMILES: NC(=O)c1cccc2c(NCc3cccc(CC(=O)c4csc(N)n4)c3)ncnc12
• InChI: InChI=1S/C21H18N6O2S/c22-19(29)14-5-2-6-15-18(14)25-11-26-20(15)24-9-13-4-1-3-12(7-13)8-17(28)16-10-30-21(23)27-16/h1-7,10-11H,8-9H2,(H2,22,29)(H2,23,27)(H,24,25,26)
• InChIKey: IFXBGRKXAFVKGS-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 136.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.48
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide?

The IUPAC name of 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide (CID 158687312) is 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide.

What is the SMILES notation for 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide?

The canonical SMILES for 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3cccc(CC(=O)c4csc(N)n4)c3)ncnc12.

What is the InChIKey of 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide?

The InChIKey is IFXBGRKXAFVKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c22-19(29)14-5-2-6-15-18(14)25-11-26-20(15)24-9-13-4-1-3-12(7-13)8-17(28)16-10-30-21(23)27-16/h1-7,10-11H,8-9H2,(H2,22,29)(H2,23,27)(H,24,25,26).

What are the key properties of 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide?

4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-(2-amino-1,3-thiazol-4-yl)-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 158687312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).