[2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]methanone

C19H23F2N3O3S — CID 121314578

IUPAC[2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](c2nsc(C(C)(C)O)n2)CN1C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C19H23F2N3O3S/c1-11-8-9-12(15-22-17(28-23-15)19(2,3)26)10-24(11)16(25)13-6-4-5-7-14(13)27-18(20)21/h4-7,11-12,18,26H,8-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyWDVWIICLSVLDGM-VXGBXAGGSA-N
MW411.47 g/mol
LogP3.78
Rot. Bonds5

About [2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]methanone

[2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 121314578) has the molecular formula C19H23F2N3O3S and a molecular weight of 411.47 g/mol. Its IUPAC name is [2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]methanone
PubChem CID121314578
Molecular FormulaC19H23F2N3O3S
Molecular Weight411.47 g/mol
Exact Mass411.14
IUPAC Name[2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](c2nsc(C(C)(C)O)n2)CN1C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C19H23F2N3O3S/c1-11-8-9-12(15-22-17(28-23-15)19(2,3)26)10-24(11)16(25)13-6-4-5-7-14(13)27-18(20)21/h4-7,11-12,18,26H,8-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyWDVWIICLSVLDGM-VXGBXAGGSA-N
XLogP3.78
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]methanone (CID 121314578) is [2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]methanone is C[C@@H]1CC[C@@H](c2nsc(C(C)(C)O)n2)CN1C(=O)c1ccccc1OC(F)F.
What is the InChIKey of [2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]methanone?
The InChIKey is WDVWIICLSVLDGM-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H23F2N3O3S/c1-11-8-9-12(15-22-17(28-23-15)19(2,3)26)10-24(11)16(25)13-6-4-5-7-14(13)27-18(20)21/h4-7,11-12,18,26H,8-10H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of [2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]methanone?
[2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]methanone has a molecular weight of 411.47 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 121314578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).