[(3R,5S)-5-tert-butyl-1-[[2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidin-3-yl]methoxymethanol

C22H29ClF2N2O3S — CID 178133614

About [(3R,5S)-5-tert-butyl-1-[[2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidin-3-yl]methoxymethanol

[(3R,5S)-5-tert-butyl-1-[[2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidin-3-yl]methoxymethanol (PubChem CID 178133614) has the molecular formula C22H29ClF2N2O3S and a molecular weight of 475.00 g/mol. Its IUPAC name is [(3R,5S)-5-tert-butyl-1-[[2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidin-3-yl]methoxymethanol.

Molecular Properties

• Compound Name: [(3R,5S)-5-tert-butyl-1-[[2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidin-3-yl]methoxymethanol
• PubChem CID: 178133614
• Molecular Formula: C22H29ClF2N2O3S
• Molecular Weight: 475.00 g/mol
• Exact Mass: 474.16
• IUPAC Name: [(3R,5S)-5-tert-butyl-1-[[2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidin-3-yl]methoxymethanol
• SMILES: CC(C)(C)[C@@H]1C[C@@H](COCO)CN(Cc2cnc(-c3cc(Cl)ccc3OC(F)F)s2)C1
• InChI: InChI=1S/C22H29ClF2N2O3S/c1-22(2,3)15-6-14(12-29-13-28)9-27(10-15)11-17-8-26-20(31-17)18-7-16(23)4-5-19(18)30-21(24)25/h4-5,7-8,14-15,21,28H,6,9-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: CZGPUNKLTDDPQW-HUUCEWRRSA-N
• XLogP: 5.52
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.00
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-tert-butyl-1-[[2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidin-3-yl]methoxymethanol?

The IUPAC name of [(3R,5S)-5-tert-butyl-1-[[2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidin-3-yl]methoxymethanol (CID 178133614) is [(3R,5S)-5-tert-butyl-1-[[2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidin-3-yl]methoxymethanol.

What is the SMILES notation for [(3R,5S)-5-tert-butyl-1-[[2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidin-3-yl]methoxymethanol?

The canonical SMILES for [(3R,5S)-5-tert-butyl-1-[[2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidin-3-yl]methoxymethanol is CC(C)(C)[C@@H]1C[C@@H](COCO)CN(Cc2cnc(-c3cc(Cl)ccc3OC(F)F)s2)C1.

What is the InChIKey of [(3R,5S)-5-tert-butyl-1-[[2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidin-3-yl]methoxymethanol?

The InChIKey is CZGPUNKLTDDPQW-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H29ClF2N2O3S/c1-22(2,3)15-6-14(12-29-13-28)9-27(10-15)11-17-8-26-20(31-17)18-7-16(23)4-5-19(18)30-21(24)25/h4-5,7-8,14-15,21,28H,6,9-13H2,1-3H3/t14-,15-/m1/s1.

What are the key properties of [(3R,5S)-5-tert-butyl-1-[[2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidin-3-yl]methoxymethanol?

[(3R,5S)-5-tert-butyl-1-[[2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidin-3-yl]methoxymethanol has a molecular weight of 475.00 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-tert-butyl-1-[[2-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]piperidin-3-yl]methoxymethanol is sourced from PubChem (CID 178133614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).