2-(cyclobutylamino)-2-[5-(2-fluoro-2-methylpropyl)-2-methoxyphenyl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethanol

C26H31FN2O2S — CID 68845422

IUPAC2-(cyclobutylamino)-2-[5-(2-fluoro-2-methylpropyl)-2-methoxyphenyl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethanol
SMILESCOc1ccc(CC(C)(C)F)cc1C(CO)(NC1CCC1)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C26H31FN2O2S/c1-25(2,27)16-18-7-12-23(31-3)22(15-18)26(17-30,29-21-5-4-6-21)20-10-8-19(9-11-20)24-28-13-14-32-24/h7-15,21,29-30H,4-6,16-17H2,1-3H3
InChIKeyHOCJFUJHEASNAZ-UHFFFAOYSA-N
MW454.61 g/mol
LogP5.49
Rot. Bonds9

About 2-(cyclobutylamino)-2-[5-(2-fluoro-2-methylpropyl)-2-methoxyphenyl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethanol

2-(cyclobutylamino)-2-[5-(2-fluoro-2-methylpropyl)-2-methoxyphenyl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethanol (PubChem CID 68845422) has the molecular formula C26H31FN2O2S and a molecular weight of 454.61 g/mol. Its IUPAC name is 2-(cyclobutylamino)-2-[5-(2-fluoro-2-methylpropyl)-2-methoxyphenyl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethanol.

Molecular Properties

Compound Name2-(cyclobutylamino)-2-[5-(2-fluoro-2-methylpropyl)-2-methoxyphenyl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethanol
PubChem CID68845422
Molecular FormulaC26H31FN2O2S
Molecular Weight454.61 g/mol
Exact Mass454.21
IUPAC Name2-(cyclobutylamino)-2-[5-(2-fluoro-2-methylpropyl)-2-methoxyphenyl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethanol
SMILESCOc1ccc(CC(C)(C)F)cc1C(CO)(NC1CCC1)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C26H31FN2O2S/c1-25(2,27)16-18-7-12-23(31-3)22(15-18)26(17-30,29-21-5-4-6-21)20-10-8-19(9-11-20)24-28-13-14-32-24/h7-15,21,29-30H,4-6,16-17H2,1-3H3
InChIKeyHOCJFUJHEASNAZ-UHFFFAOYSA-N
XLogP5.49
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-2-[5-(2-fluoro-2-methylpropyl)-2-methoxyphenyl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethanol?
The IUPAC name of 2-(cyclobutylamino)-2-[5-(2-fluoro-2-methylpropyl)-2-methoxyphenyl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethanol (CID 68845422) is 2-(cyclobutylamino)-2-[5-(2-fluoro-2-methylpropyl)-2-methoxyphenyl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethanol.
What is the SMILES notation for 2-(cyclobutylamino)-2-[5-(2-fluoro-2-methylpropyl)-2-methoxyphenyl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethanol?
The canonical SMILES for 2-(cyclobutylamino)-2-[5-(2-fluoro-2-methylpropyl)-2-methoxyphenyl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethanol is COc1ccc(CC(C)(C)F)cc1C(CO)(NC1CCC1)c1ccc(-c2nccs2)cc1.
What is the InChIKey of 2-(cyclobutylamino)-2-[5-(2-fluoro-2-methylpropyl)-2-methoxyphenyl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethanol?
The InChIKey is HOCJFUJHEASNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O2S/c1-25(2,27)16-18-7-12-23(31-3)22(15-18)26(17-30,29-21-5-4-6-21)20-10-8-19(9-11-20)24-28-13-14-32-24/h7-15,21,29-30H,4-6,16-17H2,1-3H3.
What are the key properties of 2-(cyclobutylamino)-2-[5-(2-fluoro-2-methylpropyl)-2-methoxyphenyl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethanol?
2-(cyclobutylamino)-2-[5-(2-fluoro-2-methylpropyl)-2-methoxyphenyl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethanol has a molecular weight of 454.61 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylamino)-2-[5-(2-fluoro-2-methylpropyl)-2-methoxyphenyl]-2-[4-(1,3-thiazol-2-yl)phenyl]ethanol is sourced from PubChem (CID 68845422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).