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

C27H31N3O2S — CID 157026626

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

3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-(2-methyl-1,3-thiazol-4-yl)prop-2-yn-1-ol (PubChem CID 157026626) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is 3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-(2-methyl-1,3-thiazol-4-yl)prop-2-yn-1-ol.

Molecular Properties

• Compound Name: 3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-(2-methyl-1,3-thiazol-4-yl)prop-2-yn-1-ol
• PubChem CID: 157026626
• Molecular Formula: C27H31N3O2S
• Molecular Weight: 461.63 g/mol
• Exact Mass: 461.21
• IUPAC Name: 3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-(2-methyl-1,3-thiazol-4-yl)prop-2-yn-1-ol
• SMILES: Cc1nc(C(O)C#Cc2cncc([C@@](O)(c3ccc(C(C)C)cc3)C3(C)CN(C)C3)c2)cs1
• InChI: InChI=1S/C27H31N3O2S/c1-18(2)21-7-9-22(10-8-21)27(32,26(4)16-30(5)17-26)23-12-20(13-28-14-23)6-11-25(31)24-15-33-19(3)29-24/h7-10,12-15,18,25,31-32H,16-17H2,1-5H3/t25?,27-/m0/s1
• InChIKey: RTPXRXXSMLNSLK-GPNIZQGCSA-N
• XLogP: 4.24
• TPSA: 69.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.63
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-(2-methyl-1,3-thiazol-4-yl)prop-2-yn-1-ol (CID 157026626) is 3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-(2-methyl-1,3-thiazol-4-yl)prop-2-yn-1-ol.

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

The canonical SMILES for 3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-(2-methyl-1,3-thiazol-4-yl)prop-2-yn-1-ol is Cc1nc(C(O)C#Cc2cncc([C@@](O)(c3ccc(C(C)C)cc3)C3(C)CN(C)C3)c2)cs1.

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

The InChIKey is RTPXRXXSMLNSLK-GPNIZQGCSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-18(2)21-7-9-22(10-8-21)27(32,26(4)16-30(5)17-26)23-12-20(13-28-14-23)6-11-25(31)24-15-33-19(3)29-24/h7-10,12-15,18,25,31-32H,16-17H2,1-5H3/t25?,27-/m0/s1.

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

3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-(2-methyl-1,3-thiazol-4-yl)prop-2-yn-1-ol has a molecular weight of 461.63 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-(2-methyl-1,3-thiazol-4-yl)prop-2-yn-1-ol is sourced from PubChem (CID 157026626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).