N-(4-ethyl-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide

C20H26N2O4S2 — CID 46194838

IUPACN-(4-ethyl-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide
SMILESCCc1csc(NC(=O)C(CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C20H26N2O4S2/c1-3-16-13-27-20(21-16)22-19(23)18(12-14-8-10-26-11-9-14)15-4-6-17(7-5-15)28(2,24)25/h4-7,13-14,18H,3,8-12H2,1-2H3,(H,21,22,23)
InChIKeyZTFCBYGXEPFXMG-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.65
Rot. Bonds7

About N-(4-ethyl-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide

N-(4-ethyl-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide (PubChem CID 46194838) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-(4-ethyl-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound NameN-(4-ethyl-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide
PubChem CID46194838
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC NameN-(4-ethyl-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide
SMILESCCc1csc(NC(=O)C(CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C20H26N2O4S2/c1-3-16-13-27-20(21-16)22-19(23)18(12-14-8-10-26-11-9-14)15-4-6-17(7-5-15)28(2,24)25/h4-7,13-14,18H,3,8-12H2,1-2H3,(H,21,22,23)
InChIKeyZTFCBYGXEPFXMG-UHFFFAOYSA-N
XLogP3.65
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide?
The IUPAC name of N-(4-ethyl-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide (CID 46194838) is N-(4-ethyl-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide.
What is the SMILES notation for N-(4-ethyl-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide?
The canonical SMILES for N-(4-ethyl-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide is CCc1csc(NC(=O)C(CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of N-(4-ethyl-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide?
The InChIKey is ZTFCBYGXEPFXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-3-16-13-27-20(21-16)22-19(23)18(12-14-8-10-26-11-9-14)15-4-6-17(7-5-15)28(2,24)25/h4-7,13-14,18H,3,8-12H2,1-2H3,(H,21,22,23).
What are the key properties of N-(4-ethyl-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide?
N-(4-ethyl-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide has a molecular weight of 422.57 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 46194838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).