(4S)-4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one

C27H33N5O3 — CID 175382626

About (4S)-4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one

(4S)-4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one (PubChem CID 175382626) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is (4S)-4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one
• PubChem CID: 175382626
• Molecular Formula: C27H33N5O3
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.26
• IUPAC Name: (4S)-4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one
• SMILES: CC(C)c1ccc(C(O)(c2cncc(-c3noc([C@H]4CCNC(=O)C4)n3)c2)C2(C)CN(C)C2)cc1
• InChI: InChI=1S/C27H33N5O3/c1-17(2)18-5-7-21(8-6-18)27(34,26(3)15-32(4)16-26)22-11-20(13-28-14-22)24-30-25(35-31-24)19-9-10-29-23(33)12-19/h5-8,11,13-14,17,19,34H,9-10,12,15-16H2,1-4H3,(H,29,33)/t19-,27?/m0/s1
• InChIKey: YFNIMIYMENOHTB-JDEXWRGDSA-N
• XLogP: 3.44
• TPSA: 104.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one?

The IUPAC name of (4S)-4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one (CID 175382626) is (4S)-4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one.

What is the SMILES notation for (4S)-4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one?

The canonical SMILES for (4S)-4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one is CC(C)c1ccc(C(O)(c2cncc(-c3noc([C@H]4CCNC(=O)C4)n3)c2)C2(C)CN(C)C2)cc1.

What is the InChIKey of (4S)-4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one?

The InChIKey is YFNIMIYMENOHTB-JDEXWRGDSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-17(2)18-5-7-21(8-6-18)27(34,26(3)15-32(4)16-26)22-11-20(13-28-14-22)24-30-25(35-31-24)19-9-10-29-23(33)12-19/h5-8,11,13-14,17,19,34H,9-10,12,15-16H2,1-4H3,(H,29,33)/t19-,27?/m0/s1.

What are the key properties of (4S)-4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one?

(4S)-4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one has a molecular weight of 475.59 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one is sourced from PubChem (CID 175382626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).