(2R)-2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide

C21H25FN2O4S2 — CID 24906076

IUPAC(2R)-2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
SMILESO=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CCC2)cc1
InChIInChI=1S/C21H25FN2O4S2/c22-19-13-23-21(29-19)24-20(25)18(12-14-8-10-28-11-9-14)15-4-6-17(7-5-15)30(26,27)16-2-1-3-16/h4-7,13-14,16,18H,1-3,8-12H2,(H,23,24,25)/t18-/m1/s1
InChIKeyDWIPGNHOTXSYBW-GOSISDBHSA-N
MW452.57 g/mol
LogP4.15
Rot. Bonds7

About (2R)-2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide

(2R)-2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide (PubChem CID 24906076) has the molecular formula C21H25FN2O4S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is (2R)-2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
PubChem CID24906076
Molecular FormulaC21H25FN2O4S2
Molecular Weight452.57 g/mol
Exact Mass452.12
IUPAC Name(2R)-2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
SMILESO=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CCC2)cc1
InChIInChI=1S/C21H25FN2O4S2/c22-19-13-23-21(29-19)24-20(25)18(12-14-8-10-28-11-9-14)15-4-6-17(7-5-15)30(26,27)16-2-1-3-16/h4-7,13-14,16,18H,1-3,8-12H2,(H,23,24,25)/t18-/m1/s1
InChIKeyDWIPGNHOTXSYBW-GOSISDBHSA-N
XLogP4.15
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(2-thiazolyl)propanamide
CID 9886086
3-Cyclopentyl-2-(4-methanesulfonyl-phenyl)-N-thiazol-2-yl-propionamide
CID 9799942
(R)-2-(4-(methylsulfonyl)phenyl)-3-(tetrahydro-2H-pyran-4-yl)-N-(thiazol-2-yl)propanamide
CID 10250045
LY-2121260
CID 10341191
2-(4-(methylsulfonyl)phenyl)-3-(tetrahydro-2H-pyran-4-yl)-N-(thiazol-2-yl)acrylamide
CID 10385853
2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 10478302
Psn-GK1
CID 11743862
3-Cyclopentyl-N-thiazol-2-yl-2-(4-trifluoromethanesulfonyl-phenyl)-propionamide
CID 12088918
3-cyclopentyl-2-(3-fluoro-4-methanesulfonyl-phenyl)-N-thiazol-2-yl-propionamide
CID 22315157
N-(5-bromo-thiazol-2-yl)-3-cyclopentyl-2-(4-methanesulfonyl-phenyl)-propionamide
CID 22315232
(R)-2-(4-(cyclopropylsulfonyl)phenyl)-N-(5-methylthiazol-2-yl)-3-(tetrahydro-2H-pyran-4-yl)propanamide
CID 24906075
(R)-N-(5-fluorothiazol-2-yl)-2-(4-(methylsulfonyl)phenyl)-3-(tetrahydro-2H-pyran-4-yl)propanamide
CID 24906118

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
The IUPAC name of (2R)-2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide (CID 24906076) is (2R)-2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide.
What is the SMILES notation for (2R)-2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
The canonical SMILES for (2R)-2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide is O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CCC2)cc1.
What is the InChIKey of (2R)-2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
The InChIKey is DWIPGNHOTXSYBW-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25FN2O4S2/c22-19-13-23-21(29-19)24-20(25)18(12-14-8-10-28-11-9-14)15-4-6-17(7-5-15)30(26,27)16-2-1-3-16/h4-7,13-14,16,18H,1-3,8-12H2,(H,23,24,25)/t18-/m1/s1.
What are the key properties of (2R)-2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
(2R)-2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide has a molecular weight of 452.57 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 24906076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).