3-[1-[2-[5-(3-chloro-5-pyrimidin-5-ylphenyl)-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C28H26ClN7O3 — CID 25153408

About 3-[1-[2-[5-(3-chloro-5-pyrimidin-5-ylphenyl)-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[2-[5-(3-chloro-5-pyrimidin-5-ylphenyl)-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 25153408) has the molecular formula C28H26ClN7O3 and a molecular weight of 544.02 g/mol. Its IUPAC name is 3-[1-[2-[5-(3-chloro-5-pyrimidin-5-ylphenyl)-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[1-[2-[5-(3-chloro-5-pyrimidin-5-ylphenyl)-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• PubChem CID: 25153408
• Molecular Formula: C28H26ClN7O3
• Molecular Weight: 544.02 g/mol
• Exact Mass: 543.18
• IUPAC Name: 3-[1-[2-[5-(3-chloro-5-pyrimidin-5-ylphenyl)-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• SMILES: O=C(Cc1nnc(-c2cc(Cl)cc(-c3cncnc3)c2)o1)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C28H26ClN7O3/c29-22-12-19(21-15-30-17-31-16-21)11-20(13-22)27-34-33-25(39-27)14-26(37)35-8-6-23(7-9-35)36-10-5-18-3-1-2-4-24(18)32-28(36)38/h1-4,11-13,15-17,23H,5-10,14H2,(H,32,38)
• InChIKey: OQHLAZQTVQPWHX-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 117.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.02
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[5-(3-chloro-5-pyrimidin-5-ylphenyl)-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The IUPAC name of 3-[1-[2-[5-(3-chloro-5-pyrimidin-5-ylphenyl)-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 25153408) is 3-[1-[2-[5-(3-chloro-5-pyrimidin-5-ylphenyl)-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

What is the SMILES notation for 3-[1-[2-[5-(3-chloro-5-pyrimidin-5-ylphenyl)-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The canonical SMILES for 3-[1-[2-[5-(3-chloro-5-pyrimidin-5-ylphenyl)-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is O=C(Cc1nnc(-c2cc(Cl)cc(-c3cncnc3)c2)o1)N1CCC(N2CCc3ccccc3NC2=O)CC1.

What is the InChIKey of 3-[1-[2-[5-(3-chloro-5-pyrimidin-5-ylphenyl)-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The InChIKey is OQHLAZQTVQPWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O3/c29-22-12-19(21-15-30-17-31-16-21)11-20(13-22)27-34-33-25(39-27)14-26(37)35-8-6-23(7-9-35)36-10-5-18-3-1-2-4-24(18)32-28(36)38/h1-4,11-13,15-17,23H,5-10,14H2,(H,32,38).

What are the key properties of 3-[1-[2-[5-(3-chloro-5-pyrimidin-5-ylphenyl)-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

3-[1-[2-[5-(3-chloro-5-pyrimidin-5-ylphenyl)-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 544.02 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[5-(3-chloro-5-pyrimidin-5-ylphenyl)-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 25153408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).