N-[1-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide

C24H24ClN5O4S — CID 90951488

About N-[1-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide

N-[1-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide (PubChem CID 90951488) has the molecular formula C24H24ClN5O4S and a molecular weight of 514.01 g/mol. Its IUPAC name is N-[1-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: N-[1-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide
• PubChem CID: 90951488
• Molecular Formula: C24H24ClN5O4S
• Molecular Weight: 514.01 g/mol
• Exact Mass: 513.12
• IUPAC Name: N-[1-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide
• SMILES: CC(COc1cccc2ncnc(Nc3ccc(OCc4cscn4)c(Cl)c3)c12)NC(=O)C(C)O
• InChI: InChI=1S/C24H24ClN5O4S/c1-14(29-24(32)15(2)31)9-33-21-5-3-4-19-22(21)23(27-12-26-19)30-16-6-7-20(18(25)8-16)34-10-17-11-35-13-28-17/h3-8,11-15,31H,9-10H2,1-2H3,(H,29,32)(H,26,27,30)
• InChIKey: ZSESVURNUFCPHN-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 118.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.01
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide?

The IUPAC name of N-[1-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide (CID 90951488) is N-[1-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide.

What is the SMILES notation for N-[1-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide?

The canonical SMILES for N-[1-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide is CC(COc1cccc2ncnc(Nc3ccc(OCc4cscn4)c(Cl)c3)c12)NC(=O)C(C)O.

What is the InChIKey of N-[1-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide?

The InChIKey is ZSESVURNUFCPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O4S/c1-14(29-24(32)15(2)31)9-33-21-5-3-4-19-22(21)23(27-12-26-19)30-16-6-7-20(18(25)8-16)34-10-17-11-35-13-28-17/h3-8,11-15,31H,9-10H2,1-2H3,(H,29,32)(H,26,27,30).

What are the key properties of N-[1-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide?

N-[1-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide has a molecular weight of 514.01 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide is sourced from PubChem (CID 90951488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).