(2R,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol

C27H29N3O2S — CID 71813828

About (2R,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol

(2R,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol (PubChem CID 71813828) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is (2R,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol.

Molecular Properties

• Compound Name: (2R,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol
• PubChem CID: 71813828
• Molecular Formula: C27H29N3O2S
• Molecular Weight: 459.62 g/mol
• Exact Mass: 459.20
• IUPAC Name: (2R,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol
• SMILES: OC[C@H]1C[C@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
• InChI: InChI=1S/C27H29N3O2S/c31-17-24-16-25(32)12-14-30(24)13-11-19-5-9-23(10-6-19)28-27-29-26(18-33-27)22-8-7-20-3-1-2-4-21(20)15-22/h1-10,15,18,24-25,31-32H,11-14,16-17H2,(H,28,29)/t24-,25-/m1/s1
• InChIKey: ACZJGLPLAZYYDS-JWQCQUIFSA-N
• XLogP: 5.07
• TPSA: 68.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol?

The IUPAC name of (2R,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol (CID 71813828) is (2R,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol.

What is the SMILES notation for (2R,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol?

The canonical SMILES for (2R,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol is OC[C@H]1C[C@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1.

What is the InChIKey of (2R,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol?

The InChIKey is ACZJGLPLAZYYDS-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H29N3O2S/c31-17-24-16-25(32)12-14-30(24)13-11-19-5-9-23(10-6-19)28-27-29-26(18-33-27)22-8-7-20-3-1-2-4-21(20)15-22/h1-10,15,18,24-25,31-32H,11-14,16-17H2,(H,28,29)/t24-,25-/m1/s1.

What are the key properties of (2R,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol?

(2R,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol has a molecular weight of 459.62 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-(hydroxymethyl)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol is sourced from PubChem (CID 71813828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).