4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(2-methyl-1,3-thiazol-5-yl)butan-2-ol

C28H37N3O2S — CID 175389201

About 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(2-methyl-1,3-thiazol-5-yl)butan-2-ol

4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(2-methyl-1,3-thiazol-5-yl)butan-2-ol (PubChem CID 175389201) has the molecular formula C28H37N3O2S and a molecular weight of 479.69 g/mol. Its IUPAC name is 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(2-methyl-1,3-thiazol-5-yl)butan-2-ol.

Molecular Properties

• Compound Name: 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(2-methyl-1,3-thiazol-5-yl)butan-2-ol
• PubChem CID: 175389201
• Molecular Formula: C28H37N3O2S
• Molecular Weight: 479.69 g/mol
• Exact Mass: 479.26
• IUPAC Name: 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(2-methyl-1,3-thiazol-5-yl)butan-2-ol
• SMILES: Cc1ncc(C(C)(O)CCc2cncc(C(O)(c3ccc(C(C)C)cc3)C3(C)CN(C)C3)c2)s1
• InChI: InChI=1S/C28H37N3O2S/c1-19(2)22-7-9-23(10-8-22)28(33,26(4)17-31(6)18-26)24-13-21(14-29-15-24)11-12-27(5,32)25-16-30-20(3)34-25/h7-10,13-16,19,32-33H,11-12,17-18H2,1-6H3
• InChIKey: HVZRPHMLSUNYHC-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 69.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.69
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(2-methyl-1,3-thiazol-5-yl)butan-2-ol?

The IUPAC name of 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(2-methyl-1,3-thiazol-5-yl)butan-2-ol (CID 175389201) is 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(2-methyl-1,3-thiazol-5-yl)butan-2-ol.

What is the SMILES notation for 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(2-methyl-1,3-thiazol-5-yl)butan-2-ol?

The canonical SMILES for 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(2-methyl-1,3-thiazol-5-yl)butan-2-ol is Cc1ncc(C(C)(O)CCc2cncc(C(O)(c3ccc(C(C)C)cc3)C3(C)CN(C)C3)c2)s1.

What is the InChIKey of 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(2-methyl-1,3-thiazol-5-yl)butan-2-ol?

The InChIKey is HVZRPHMLSUNYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2S/c1-19(2)22-7-9-23(10-8-22)28(33,26(4)17-31(6)18-26)24-13-21(14-29-15-24)11-12-27(5,32)25-16-30-20(3)34-25/h7-10,13-16,19,32-33H,11-12,17-18H2,1-6H3.

What are the key properties of 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(2-methyl-1,3-thiazol-5-yl)butan-2-ol?

4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(2-methyl-1,3-thiazol-5-yl)butan-2-ol has a molecular weight of 479.69 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(2-methyl-1,3-thiazol-5-yl)butan-2-ol is sourced from PubChem (CID 175389201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).