3-[(3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(oxan-4-ylmethyl)piperidin-3-yl]oxiran-2-ol

C28H38F2N2O4S — CID 178133763

IUPAC3-[(3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(oxan-4-ylmethyl)piperidin-3-yl]oxiran-2-ol
SMILESCC(C)(C)[C@H]1CN(Cc2cnc(-c3ccccc3OC(F)F)s2)C[C@](CC2CCOCC2)(C2OC2O)C1
InChIInChI=1S/C28H38F2N2O4S/c1-27(2,3)19-13-28(23-25(33)36-23,12-18-8-10-34-11-9-18)17-32(15-19)16-20-14-31-24(37-20)21-6-4-5-7-22(21)35-26(29)30/h4-7,14,18-19,23,25-26,33H,8-13,15-17H2,1-3H3/t19-,23?,25?,28-/m1/s1
InChIKeyDZKZMCSLTRBECQ-PHPHUMKXSA-N
MW536.69 g/mol
LogP5.80
Rot. Bonds8

About 3-[(3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(oxan-4-ylmethyl)piperidin-3-yl]oxiran-2-ol

3-[(3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(oxan-4-ylmethyl)piperidin-3-yl]oxiran-2-ol (PubChem CID 178133763) has the molecular formula C28H38F2N2O4S and a molecular weight of 536.69 g/mol. Its IUPAC name is 3-[(3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(oxan-4-ylmethyl)piperidin-3-yl]oxiran-2-ol.

Molecular Properties

Compound Name3-[(3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(oxan-4-ylmethyl)piperidin-3-yl]oxiran-2-ol
PubChem CID178133763
Molecular FormulaC28H38F2N2O4S
Molecular Weight536.69 g/mol
Exact Mass536.25
IUPAC Name3-[(3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(oxan-4-ylmethyl)piperidin-3-yl]oxiran-2-ol
SMILESCC(C)(C)[C@H]1CN(Cc2cnc(-c3ccccc3OC(F)F)s2)C[C@](CC2CCOCC2)(C2OC2O)C1
InChIInChI=1S/C28H38F2N2O4S/c1-27(2,3)19-13-28(23-25(33)36-23,12-18-8-10-34-11-9-18)17-32(15-19)16-20-14-31-24(37-20)21-6-4-5-7-22(21)35-26(29)30/h4-7,14,18-19,23,25-26,33H,8-13,15-17H2,1-3H3/t19-,23?,25?,28-/m1/s1
InChIKeyDZKZMCSLTRBECQ-PHPHUMKXSA-N
XLogP5.80
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(oxan-4-ylmethyl)piperidin-3-yl]oxiran-2-ol?
The IUPAC name of 3-[(3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(oxan-4-ylmethyl)piperidin-3-yl]oxiran-2-ol (CID 178133763) is 3-[(3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(oxan-4-ylmethyl)piperidin-3-yl]oxiran-2-ol.
What is the SMILES notation for 3-[(3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(oxan-4-ylmethyl)piperidin-3-yl]oxiran-2-ol?
The canonical SMILES for 3-[(3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(oxan-4-ylmethyl)piperidin-3-yl]oxiran-2-ol is CC(C)(C)[C@H]1CN(Cc2cnc(-c3ccccc3OC(F)F)s2)C[C@](CC2CCOCC2)(C2OC2O)C1.
What is the InChIKey of 3-[(3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(oxan-4-ylmethyl)piperidin-3-yl]oxiran-2-ol?
The InChIKey is DZKZMCSLTRBECQ-PHPHUMKXSA-N. The full InChI is InChI=1S/C28H38F2N2O4S/c1-27(2,3)19-13-28(23-25(33)36-23,12-18-8-10-34-11-9-18)17-32(15-19)16-20-14-31-24(37-20)21-6-4-5-7-22(21)35-26(29)30/h4-7,14,18-19,23,25-26,33H,8-13,15-17H2,1-3H3/t19-,23?,25?,28-/m1/s1.
What are the key properties of 3-[(3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(oxan-4-ylmethyl)piperidin-3-yl]oxiran-2-ol?
3-[(3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(oxan-4-ylmethyl)piperidin-3-yl]oxiran-2-ol has a molecular weight of 536.69 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(oxan-4-ylmethyl)piperidin-3-yl]oxiran-2-ol is sourced from PubChem (CID 178133763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).