2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-4-ium-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide

C28H37FN5O3S+ — CID 140635130

IUPAC2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-4-ium-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide
SMILESCC(C)c1noc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N(C)Cc4cscn4)c(F)c3)CC2)[nH+]1
InChIInChI=1S/C28H36FN5O3S/c1-18(2)27-31-28(37-32-27)34-9-6-19(7-10-34)24-12-20(24)8-11-36-23-5-4-21(25(29)14-23)13-26(35)33(3)15-22-16-38-17-30-22/h4-5,14,16-20,24H,6-13,15H2,1-3H3/p+1/t20-,24-/m1/s1
InChIKeyGYIBUURQNJYDQG-HYBUGGRVSA-O
MW542.70 g/mol
LogP4.73
Rot. Bonds11

About 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-4-ium-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide

2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-4-ium-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide (PubChem CID 140635130) has the molecular formula C28H37FN5O3S+ and a molecular weight of 542.70 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-4-ium-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-4-ium-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide
PubChem CID140635130
Molecular FormulaC28H37FN5O3S+
Molecular Weight542.70 g/mol
Exact Mass542.26
IUPAC Name2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-4-ium-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide
SMILESCC(C)c1noc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N(C)Cc4cscn4)c(F)c3)CC2)[nH+]1
InChIInChI=1S/C28H36FN5O3S/c1-18(2)27-31-28(37-32-27)34-9-6-19(7-10-34)24-12-20(24)8-11-36-23-5-4-21(25(29)14-23)13-26(35)33(3)15-22-16-38-17-30-22/h4-5,14,16-20,24H,6-13,15H2,1-3H3/p+1/t20-,24-/m1/s1
InChIKeyGYIBUURQNJYDQG-HYBUGGRVSA-O
XLogP4.73
TPSA85.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-4-ium-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-4-ium-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide?
The IUPAC name of 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-4-ium-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide (CID 140635130) is 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-4-ium-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-4-ium-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide?
The canonical SMILES for 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-4-ium-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide is CC(C)c1noc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N(C)Cc4cscn4)c(F)c3)CC2)[nH+]1.
What is the InChIKey of 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-4-ium-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide?
The InChIKey is GYIBUURQNJYDQG-HYBUGGRVSA-O. The full InChI is InChI=1S/C28H36FN5O3S/c1-18(2)27-31-28(37-32-27)34-9-6-19(7-10-34)24-12-20(24)8-11-36-23-5-4-21(25(29)14-23)13-26(35)33(3)15-22-16-38-17-30-22/h4-5,14,16-20,24H,6-13,15H2,1-3H3/p+1/t20-,24-/m1/s1.
What are the key properties of 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-4-ium-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide?
2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-4-ium-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide has a molecular weight of 542.70 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-4-ium-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide is sourced from PubChem (CID 140635130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).