N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide

C33H39FN4O3S — CID 171474146

IUPACN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide
SMILESCC(C)(O)c1nc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)CC34CC(F)(C3)C4)c2)cs1
InChIInChI=1S/C33H39FN4O3S/c1-29(2,40)28-35-24(16-42-28)22-4-3-5-23(14-22)38(25(39)15-31-17-33(34,18-31)19-31)20-30-8-11-32(12-9-30,13-10-30)27-36-26(37-41-27)21-6-7-21/h3-5,14,16,21,40H,6-13,15,17-20H2,1-2H3
InChIKeyBRLPGRUESNZREC-UHFFFAOYSA-N
MW590.77 g/mol
LogP7.21
Rot. Bonds9

About N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide (PubChem CID 171474146) has the molecular formula C33H39FN4O3S and a molecular weight of 590.77 g/mol. Its IUPAC name is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide
PubChem CID171474146
Molecular FormulaC33H39FN4O3S
Molecular Weight590.77 g/mol
Exact Mass590.27
IUPAC NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide
SMILESCC(C)(O)c1nc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)CC34CC(F)(C3)C4)c2)cs1
InChIInChI=1S/C33H39FN4O3S/c1-29(2,40)28-35-24(16-42-28)22-4-3-5-23(14-22)38(25(39)15-31-17-33(34,18-31)19-31)20-30-8-11-32(12-9-30,13-10-30)27-36-26(37-41-27)21-6-7-21/h3-5,14,16,21,40H,6-13,15,17-20H2,1-2H3
InChIKeyBRLPGRUESNZREC-UHFFFAOYSA-N
XLogP7.21
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide (CID 171474146) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide is CC(C)(O)c1nc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)CC34CC(F)(C3)C4)c2)cs1.
What is the InChIKey of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide?
The InChIKey is BRLPGRUESNZREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O3S/c1-29(2,40)28-35-24(16-42-28)22-4-3-5-23(14-22)38(25(39)15-31-17-33(34,18-31)19-31)20-30-8-11-32(12-9-30,13-10-30)27-36-26(37-41-27)21-6-7-21/h3-5,14,16,21,40H,6-13,15,17-20H2,1-2H3.
What are the key properties of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide?
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide has a molecular weight of 590.77 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 171474146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).