N-[4-(2-methylpropyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide

C22H30N2O4S2 — CID 46194839

IUPACN-[4-(2-methylpropyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide
SMILESCC(C)Cc1csc(NC(=O)C(CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C22H30N2O4S2/c1-15(2)12-18-14-29-22(23-18)24-21(25)20(13-16-8-10-28-11-9-16)17-4-6-19(7-5-17)30(3,26)27/h4-7,14-16,20H,8-13H2,1-3H3,(H,23,24,25)
InChIKeyIIGHLCWXWNSZSO-UHFFFAOYSA-N
MW450.63 g/mol
LogP4.28
Rot. Bonds8

About N-[4-(2-methylpropyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide

N-[4-(2-methylpropyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide (PubChem CID 46194839) has the molecular formula C22H30N2O4S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is N-[4-(2-methylpropyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound NameN-[4-(2-methylpropyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide
PubChem CID46194839
Molecular FormulaC22H30N2O4S2
Molecular Weight450.63 g/mol
Exact Mass450.16
IUPAC NameN-[4-(2-methylpropyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide
SMILESCC(C)Cc1csc(NC(=O)C(CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C22H30N2O4S2/c1-15(2)12-18-14-29-22(23-18)24-21(25)20(13-16-8-10-28-11-9-16)17-4-6-19(7-5-17)30(3,26)27/h4-7,14-16,20H,8-13H2,1-3H3,(H,23,24,25)
InChIKeyIIGHLCWXWNSZSO-UHFFFAOYSA-N
XLogP4.28
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylpropyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide?
The IUPAC name of N-[4-(2-methylpropyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide (CID 46194839) is N-[4-(2-methylpropyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide.
What is the SMILES notation for N-[4-(2-methylpropyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide?
The canonical SMILES for N-[4-(2-methylpropyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide is CC(C)Cc1csc(NC(=O)C(CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of N-[4-(2-methylpropyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide?
The InChIKey is IIGHLCWXWNSZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S2/c1-15(2)12-18-14-29-22(23-18)24-21(25)20(13-16-8-10-28-11-9-16)17-4-6-19(7-5-17)30(3,26)27/h4-7,14-16,20H,8-13H2,1-3H3,(H,23,24,25).
What are the key properties of N-[4-(2-methylpropyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide?
N-[4-(2-methylpropyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide has a molecular weight of 450.63 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylpropyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 46194839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).