4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]quinazoline-2-carboxamide

C26H23ClN6O2S — CID 129165859

About 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]quinazoline-2-carboxamide

4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]quinazoline-2-carboxamide (PubChem CID 129165859) has the molecular formula C26H23ClN6O2S and a molecular weight of 519.03 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]quinazoline-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]quinazoline-2-carboxamide
• PubChem CID: 129165859
• Molecular Formula: C26H23ClN6O2S
• Molecular Weight: 519.03 g/mol
• Exact Mass: 518.13
• IUPAC Name: 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]quinazoline-2-carboxamide
• SMILES: Cc1cnc(CNC(=O)c2nc(NCc3cccc(Cl)c3)c3cc(-c4c(C)noc4C)ccc3n2)s1
• InChI: InChI=1S/C26H23ClN6O2S/c1-14-11-28-22(36-14)13-30-26(34)25-31-21-8-7-18(23-15(2)33-35-16(23)3)10-20(21)24(32-25)29-12-17-5-4-6-19(27)9-17/h4-11H,12-13H2,1-3H3,(H,30,34)(H,29,31,32)
• InChIKey: LUPNIHYFNLHEPP-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 105.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.03
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]quinazoline-2-carboxamide?

The IUPAC name of 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]quinazoline-2-carboxamide (CID 129165859) is 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]quinazoline-2-carboxamide.

What is the SMILES notation for 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]quinazoline-2-carboxamide?

The canonical SMILES for 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]quinazoline-2-carboxamide is Cc1cnc(CNC(=O)c2nc(NCc3cccc(Cl)c3)c3cc(-c4c(C)noc4C)ccc3n2)s1.

What is the InChIKey of 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]quinazoline-2-carboxamide?

The InChIKey is LUPNIHYFNLHEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2S/c1-14-11-28-22(36-14)13-30-26(34)25-31-21-8-7-18(23-15(2)33-35-16(23)3)10-20(21)24(32-25)29-12-17-5-4-6-19(27)9-17/h4-11H,12-13H2,1-3H3,(H,30,34)(H,29,31,32).

What are the key properties of 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]quinazoline-2-carboxamide?

4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]quinazoline-2-carboxamide has a molecular weight of 519.03 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]quinazoline-2-carboxamide is sourced from PubChem (CID 129165859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).