3-[3-[3-chloro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;molecular hydrogen

C24H28ClN5O3S — CID 159438784

About 3-[3-[3-chloro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;molecular hydrogen

3-[3-[3-chloro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;molecular hydrogen (PubChem CID 159438784) has the molecular formula C24H28ClN5O3S and a molecular weight of 502.04 g/mol. Its IUPAC name is 3-[3-[3-chloro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[3-[3-chloro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;molecular hydrogen
• PubChem CID: 159438784
• Molecular Formula: C24H28ClN5O3S
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.16
• IUPAC Name: 3-[3-[3-chloro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;molecular hydrogen
• SMILES: CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1Cl.[H][H].[H][H]
• InChI: InChI=1S/C24H24ClN5O3S.2H2/c1-14(2)34(31,32)18-8-6-15(7-9-18)21-13-28-24(26)23(29-21)22-11-20(30-33-22)16-4-5-17(12-27-3)19(25)10-16;;/h4-11,13-14,27H,12H2,1-3H3,(H2,26,28);2*1H
• InChIKey: LRXHXDCKDYTZJG-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 124.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-chloro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;molecular hydrogen?

The IUPAC name of 3-[3-[3-chloro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;molecular hydrogen (CID 159438784) is 3-[3-[3-chloro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;molecular hydrogen.

What is the SMILES notation for 3-[3-[3-chloro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;molecular hydrogen?

The canonical SMILES for 3-[3-[3-chloro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;molecular hydrogen is CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1Cl.[H][H].[H][H].

What is the InChIKey of 3-[3-[3-chloro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;molecular hydrogen?

The InChIKey is LRXHXDCKDYTZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O3S.2H2/c1-14(2)34(31,32)18-8-6-15(7-9-18)21-13-28-24(26)23(29-21)22-11-20(30-33-22)16-4-5-17(12-27-3)19(25)10-16;;/h4-11,13-14,27H,12H2,1-3H3,(H2,26,28);2*1H.

What are the key properties of 3-[3-[3-chloro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;molecular hydrogen?

3-[3-[3-chloro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;molecular hydrogen has a molecular weight of 502.04 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-chloro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;molecular hydrogen is sourced from PubChem (CID 159438784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).