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

C28H29FN4OS2 — CID 54576038

IUPAC3-amino-3-[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)CC(N)(c2ccc(-c3nc(-c4cnc(C5(F)CCNCC5)s4)sc3-c3ccccc3)cc2)C1
InChIInChI=1S/C28H29FN4OS2/c1-26(34)16-28(30,17-26)20-9-7-18(8-10-20)22-23(19-5-3-2-4-6-19)36-24(33-22)21-15-32-25(35-21)27(29)11-13-31-14-12-27/h2-10,15,31,34H,11-14,16-17,30H2,1H3
InChIKeyDDRXVJQPUKEYSW-UHFFFAOYSA-N
MW520.70 g/mol
LogP5.85
Rot. Bonds5

About 3-amino-3-[4-[2-[2-(4-fluoropiperidin-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-fluoropiperidin-4-yl)-1,3-thiazol-5-yl]-5-phenyl-1,3-thiazol-4-yl]phenyl]-1-methylcyclobutan-1-ol (PubChem CID 54576038) has the molecular formula C28H29FN4OS2 and a molecular weight of 520.70 g/mol. Its IUPAC name is 3-amino-3-[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 Name3-amino-3-[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 CID54576038
Molecular FormulaC28H29FN4OS2
Molecular Weight520.70 g/mol
Exact Mass520.18
IUPAC Name3-amino-3-[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)CC(N)(c2ccc(-c3nc(-c4cnc(C5(F)CCNCC5)s4)sc3-c3ccccc3)cc2)C1
InChIInChI=1S/C28H29FN4OS2/c1-26(34)16-28(30,17-26)20-9-7-18(8-10-20)22-23(19-5-3-2-4-6-19)36-24(33-22)21-15-32-25(35-21)27(29)11-13-31-14-12-27/h2-10,15,31,34H,11-14,16-17,30H2,1H3
InChIKeyDDRXVJQPUKEYSW-UHFFFAOYSA-N
XLogP5.85
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-amino-3-[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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[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 3-amino-3-[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 54576038) is 3-amino-3-[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 3-amino-3-[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 3-amino-3-[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)CC(N)(c2ccc(-c3nc(-c4cnc(C5(F)CCNCC5)s4)sc3-c3ccccc3)cc2)C1.
What is the InChIKey of 3-amino-3-[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 DDRXVJQPUKEYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4OS2/c1-26(34)16-28(30,17-26)20-9-7-18(8-10-20)22-23(19-5-3-2-4-6-19)36-24(33-22)21-15-32-25(35-21)27(29)11-13-31-14-12-27/h2-10,15,31,34H,11-14,16-17,30H2,1H3.
What are the key properties of 3-amino-3-[4-[2-[2-(4-fluoropiperidin-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-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 520.70 g/mol, XLogP of 5.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[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 54576038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).