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

C20H23FN2O4S2 — CID 10478302

IUPAC2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
SMILESO=C(Nc1ncc(F)s1)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C20H23FN2O4S2/c21-18-12-22-20(28-18)23-19(24)17(11-13-7-9-27-10-8-13)14-1-3-15(4-2-14)29(25,26)16-5-6-16/h1-4,12-13,16-17H,5-11H2,(H,22,23,24)
InChIKeyDBMFNEZMJWKKPU-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.76
Rot. Bonds7

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

2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide (PubChem CID 10478302) has the molecular formula C20H23FN2O4S2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
PubChem CID10478302
Molecular FormulaC20H23FN2O4S2
Molecular Weight438.55 g/mol
Exact Mass438.11
IUPAC Name2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
SMILESO=C(Nc1ncc(F)s1)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C20H23FN2O4S2/c21-18-12-22-20(28-18)23-19(24)17(11-13-7-9-27-10-8-13)14-1-3-15(4-2-14)29(25,26)16-5-6-16/h1-4,12-13,16-17H,5-11H2,(H,22,23,24)
InChIKeyDBMFNEZMJWKKPU-UHFFFAOYSA-N
XLogP3.76
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide (CID 10478302) is 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide.
What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide is O=C(Nc1ncc(F)s1)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
The InChIKey is DBMFNEZMJWKKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S2/c21-18-12-22-20(28-18)23-19(24)17(11-13-7-9-27-10-8-13)14-1-3-15(4-2-14)29(25,26)16-5-6-16/h1-4,12-13,16-17H,5-11H2,(H,22,23,24).
What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide has a molecular weight of 438.55 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 10478302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).