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

C21H28N2O4S2 — CID 46194837

IUPAC2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide
SMILESCC(C)c1csc(NC(=O)C(CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C21H28N2O4S2/c1-14(2)19-13-28-21(22-19)23-20(24)18(12-15-8-10-27-11-9-15)16-4-6-17(7-5-16)29(3,25)26/h4-7,13-15,18H,8-12H2,1-3H3,(H,22,23,24)
InChIKeyNSHNTEGAQYQHAG-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.21
Rot. Bonds7

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

2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide (PubChem CID 46194837) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide
PubChem CID46194837
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC Name2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide
SMILESCC(C)c1csc(NC(=O)C(CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C21H28N2O4S2/c1-14(2)19-13-28-21(22-19)23-20(24)18(12-15-8-10-27-11-9-15)16-4-6-17(7-5-16)29(3,25)26/h4-7,13-15,18H,8-12H2,1-3H3,(H,22,23,24)
InChIKeyNSHNTEGAQYQHAG-UHFFFAOYSA-N
XLogP4.21
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide (CID 46194837) is 2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide is CC(C)c1csc(NC(=O)C(CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide?
The InChIKey is NSHNTEGAQYQHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-14(2)19-13-28-21(22-19)23-20(24)18(12-15-8-10-27-11-9-15)16-4-6-17(7-5-16)29(3,25)26/h4-7,13-15,18H,8-12H2,1-3H3,(H,22,23,24).
What are the key properties of 2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide?
2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide has a molecular weight of 436.60 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 46194837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).