5-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[2-(oxan-4-yl)ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine

C29H32N4O4S — CID 153004162

IUPAC5-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[2-(oxan-4-yl)ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
SMILES[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CCC5CCOCC5)cc4)no3)n2)cc1
InChIInChI=1S/C29H32N4O4S/c1-19(2)38(34,35)24-11-9-23(10-12-24)26-18-31-29(30)28(32-26)27-17-25(33-37-27)22-7-5-20(6-8-22)3-4-21-13-15-36-16-14-21/h5-12,17-19,21H,3-4,13-16H2,1-2H3,(H2,30,31)/i1D3,2D3,19D
InChIKeyUYTAJGGEKQMOBT-HXAWLNHQSA-N
MW539.71 g/mol
LogP5.59
Rot. Bonds10

About 5-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[2-(oxan-4-yl)ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine

5-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[2-(oxan-4-yl)ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (PubChem CID 153004162) has the molecular formula C29H32N4O4S and a molecular weight of 539.71 g/mol. Its IUPAC name is 5-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[2-(oxan-4-yl)ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[2-(oxan-4-yl)ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
PubChem CID153004162
Molecular FormulaC29H32N4O4S
Molecular Weight539.71 g/mol
Exact Mass539.26
IUPAC Name5-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[2-(oxan-4-yl)ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
SMILES[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CCC5CCOCC5)cc4)no3)n2)cc1
InChIInChI=1S/C29H32N4O4S/c1-19(2)38(34,35)24-11-9-23(10-12-24)26-18-31-29(30)28(32-26)27-17-25(33-37-27)22-7-5-20(6-8-22)3-4-21-13-15-36-16-14-21/h5-12,17-19,21H,3-4,13-16H2,1-2H3,(H2,30,31)/i1D3,2D3,19D
InChIKeyUYTAJGGEKQMOBT-HXAWLNHQSA-N
XLogP5.59
TPSA121.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[2-(oxan-4-yl)ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[2-(oxan-4-yl)ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
The IUPAC name of 5-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[2-(oxan-4-yl)ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (CID 153004162) is 5-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[2-(oxan-4-yl)ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.
What is the SMILES notation for 5-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[2-(oxan-4-yl)ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
The canonical SMILES for 5-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[2-(oxan-4-yl)ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CCC5CCOCC5)cc4)no3)n2)cc1.
What is the InChIKey of 5-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[2-(oxan-4-yl)ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
The InChIKey is UYTAJGGEKQMOBT-HXAWLNHQSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-19(2)38(34,35)24-11-9-23(10-12-24)26-18-31-29(30)28(32-26)27-17-25(33-37-27)22-7-5-20(6-8-22)3-4-21-13-15-36-16-14-21/h5-12,17-19,21H,3-4,13-16H2,1-2H3,(H2,30,31)/i1D3,2D3,19D.
What are the key properties of 5-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[2-(oxan-4-yl)ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
5-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[2-(oxan-4-yl)ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine has a molecular weight of 539.71 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-3-[3-[4-[2-(oxan-4-yl)ethyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 153004162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).