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

C28H28FN3O2S2 — CID 54575977

IUPAC3-amino-3-[4-[2-[2-(4-fluorooxan-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(N)(c2ccc(-c3nc(-c4cnc(C5(F)CCOCC5)s4)sc3-c3ccccc3)cc2)C1
InChIInChI=1S/C28H28FN3O2S2/c1-26(33)16-28(30,17-26)20-9-7-18(8-10-20)22-23(19-5-3-2-4-6-19)36-24(32-22)21-15-31-25(35-21)27(29)11-13-34-14-12-27/h2-10,15,33H,11-14,16-17,30H2,1H3
InChIKeyAQBMIRYRDPYAIW-UHFFFAOYSA-N
MW521.68 g/mol
LogP6.27
Rot. Bonds5

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

3-amino-3-[4-[2-[2-(4-fluorooxan-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol (PubChem CID 54575977) has the molecular formula C28H28FN3O2S2 and a molecular weight of 521.68 g/mol. Its IUPAC name is 3-amino-3-[4-[2-[2-(4-fluorooxan-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-amino-3-[4-[2-[2-(4-fluorooxan-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol
PubChem CID54575977
Molecular FormulaC28H28FN3O2S2
Molecular Weight521.68 g/mol
Exact Mass521.16
IUPAC Name3-amino-3-[4-[2-[2-(4-fluorooxan-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(N)(c2ccc(-c3nc(-c4cnc(C5(F)CCOCC5)s4)sc3-c3ccccc3)cc2)C1
InChIInChI=1S/C28H28FN3O2S2/c1-26(33)16-28(30,17-26)20-9-7-18(8-10-20)22-23(19-5-3-2-4-6-19)36-24(32-22)21-15-31-25(35-21)27(29)11-13-34-14-12-27/h2-10,15,33H,11-14,16-17,30H2,1H3
InChIKeyAQBMIRYRDPYAIW-UHFFFAOYSA-N
XLogP6.27
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-amino-3-[4-[2-[2-(4-fluorooxan-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-[2-[2-(4-fluorooxan-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-amino-3-[4-[2-[2-(4-fluorooxan-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol (CID 54575977) is 3-amino-3-[4-[2-[2-(4-fluorooxan-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 3-amino-3-[4-[2-[2-(4-fluorooxan-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-amino-3-[4-[2-[2-(4-fluorooxan-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol is CC1(O)CC(N)(c2ccc(-c3nc(-c4cnc(C5(F)CCOCC5)s4)sc3-c3ccccc3)cc2)C1.
What is the InChIKey of 3-amino-3-[4-[2-[2-(4-fluorooxan-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol?
The InChIKey is AQBMIRYRDPYAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2S2/c1-26(33)16-28(30,17-26)20-9-7-18(8-10-20)22-23(19-5-3-2-4-6-19)36-24(32-22)21-15-31-25(35-21)27(29)11-13-34-14-12-27/h2-10,15,33H,11-14,16-17,30H2,1H3.
What are the key properties of 3-amino-3-[4-[2-[2-(4-fluorooxan-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol?
3-amino-3-[4-[2-[2-(4-fluorooxan-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol has a molecular weight of 521.68 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-[2-[2-(4-fluorooxan-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 54575977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).