2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(piperazine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one

C26H25ClN6O3 — CID 156898971

About 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(piperazine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one

2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(piperazine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one (PubChem CID 156898971) has the molecular formula C26H25ClN6O3 and a molecular weight of 504.98 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(piperazine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(piperazine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
• PubChem CID: 156898971
• Molecular Formula: C26H25ClN6O3
• Molecular Weight: 504.98 g/mol
• Exact Mass: 504.17
• IUPAC Name: 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(piperazine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
• SMILES: O=C1CC(C(=O)N2CCNCC2)CC2=C1C(c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2
• InChI: InChI=1S/C26H25ClN6O3/c27-17-6-2-1-5-16(17)23-22-19(13-15(14-20(22)34)24(35)33-11-9-28-10-12-33)29-25(31-23)32-26-30-18-7-3-4-8-21(18)36-26/h1-8,15,23,28H,9-14H2,(H2,29,30,31,32)
• InChIKey: IKYOUHDLRGIALP-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 111.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.98
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(piperazine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?

The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(piperazine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one (CID 156898971) is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(piperazine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one.

What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(piperazine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?

The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(piperazine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one is O=C1CC(C(=O)N2CCNCC2)CC2=C1C(c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2.

What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(piperazine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?

The InChIKey is IKYOUHDLRGIALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O3/c27-17-6-2-1-5-16(17)23-22-19(13-15(14-20(22)34)24(35)33-11-9-28-10-12-33)29-25(31-23)32-26-30-18-7-3-4-8-21(18)36-26/h1-8,15,23,28H,9-14H2,(H2,29,30,31,32).

What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(piperazine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?

2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(piperazine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one has a molecular weight of 504.98 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-7-(piperazine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 156898971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).