3-(benzotriazol-1-yl)-1-[(3R)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one

C23H25N7O2 — CID 95797367

About 3-(benzotriazol-1-yl)-1-[(3R)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one

3-(benzotriazol-1-yl)-1-[(3R)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one (PubChem CID 95797367) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-[(3R)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(benzotriazol-1-yl)-1-[(3R)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 95797367
• Molecular Formula: C23H25N7O2
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.21
• IUPAC Name: 3-(benzotriazol-1-yl)-1-[(3R)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
• SMILES: Cc1cc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)CCn3nnc4ccccc43)C2)on1
• InChI: InChI=1S/C23H25N7O2/c1-15-12-21(32-27-15)18-13-24-16(2)25-23(18)17-6-5-10-29(14-17)22(31)9-11-30-20-8-4-3-7-19(20)26-28-30/h3-4,7-8,12-13,17H,5-6,9-11,14H2,1-2H3/t17-/m1/s1
• InChIKey: IOLBQDUITUSCCF-QGZVFWFLSA-N
• XLogP: 3.29
• TPSA: 102.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-[(3R)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(benzotriazol-1-yl)-1-[(3R)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one (CID 95797367) is 3-(benzotriazol-1-yl)-1-[(3R)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(benzotriazol-1-yl)-1-[(3R)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(benzotriazol-1-yl)-1-[(3R)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one is Cc1cc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)CCn3nnc4ccccc43)C2)on1.

What is the InChIKey of 3-(benzotriazol-1-yl)-1-[(3R)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?

The InChIKey is IOLBQDUITUSCCF-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-15-12-21(32-27-15)18-13-24-16(2)25-23(18)17-6-5-10-29(14-17)22(31)9-11-30-20-8-4-3-7-19(20)26-28-30/h3-4,7-8,12-13,17H,5-6,9-11,14H2,1-2H3/t17-/m1/s1.

What are the key properties of 3-(benzotriazol-1-yl)-1-[(3R)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?

3-(benzotriazol-1-yl)-1-[(3R)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one has a molecular weight of 431.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzotriazol-1-yl)-1-[(3R)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95797367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).