2-[4-[2-[2-(4-fluoropiperidin-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol

C28H28FN3OS2 — CID 140575023

IUPAC2-[4-[2-[2-(4-fluoropiperidin-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CCC1c1ccc(-c2nc(-c3cnc(C4(F)CCNCC4)s3)sc2-c2ccccc2)cc1
InChIInChI=1S/C28H28FN3OS2/c1-27(33)12-11-21(27)18-7-9-19(10-8-18)23-24(20-5-3-2-4-6-20)35-25(32-23)22-17-31-26(34-22)28(29)13-15-30-16-14-28/h2-10,17,21,30,33H,11-16H2,1H3
InChIKeyYLFJHBYZNVAOJB-UHFFFAOYSA-N
MW505.68 g/mol
LogP6.78
Rot. Bonds5

About 2-[4-[2-[2-(4-fluoropiperidin-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol

2-[4-[2-[2-(4-fluoropiperidin-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol (PubChem CID 140575023) has the molecular formula C28H28FN3OS2 and a molecular weight of 505.68 g/mol. Its IUPAC name is 2-[4-[2-[2-(4-fluoropiperidin-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name2-[4-[2-[2-(4-fluoropiperidin-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol
PubChem CID140575023
Molecular FormulaC28H28FN3OS2
Molecular Weight505.68 g/mol
Exact Mass505.17
IUPAC Name2-[4-[2-[2-(4-fluoropiperidin-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CCC1c1ccc(-c2nc(-c3cnc(C4(F)CCNCC4)s3)sc2-c2ccccc2)cc1
InChIInChI=1S/C28H28FN3OS2/c1-27(33)12-11-21(27)18-7-9-19(10-8-18)23-24(20-5-3-2-4-6-20)35-25(32-23)22-17-31-26(34-22)28(29)13-15-30-16-14-28/h2-10,17,21,30,33H,11-16H2,1H3
InChIKeyYLFJHBYZNVAOJB-UHFFFAOYSA-N
XLogP6.78
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[2-(4-fluoropiperidin-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol 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-[4-[2-[2-(4-fluoropiperidin-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol?
The IUPAC name of 2-[4-[2-[2-(4-fluoropiperidin-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol (CID 140575023) is 2-[4-[2-[2-(4-fluoropiperidin-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 2-[4-[2-[2-(4-fluoropiperidin-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 2-[4-[2-[2-(4-fluoropiperidin-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol is CC1(O)CCC1c1ccc(-c2nc(-c3cnc(C4(F)CCNCC4)s3)sc2-c2ccccc2)cc1.
What is the InChIKey of 2-[4-[2-[2-(4-fluoropiperidin-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol?
The InChIKey is YLFJHBYZNVAOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3OS2/c1-27(33)12-11-21(27)18-7-9-19(10-8-18)23-24(20-5-3-2-4-6-20)35-25(32-23)22-17-31-26(34-22)28(29)13-15-30-16-14-28/h2-10,17,21,30,33H,11-16H2,1H3.
What are the key properties of 2-[4-[2-[2-(4-fluoropiperidin-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol?
2-[4-[2-[2-(4-fluoropiperidin-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol has a molecular weight of 505.68 g/mol, XLogP of 6.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(4-fluoropiperidin-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 140575023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).