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

C24H28ClN5O4S — CID 71548356

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

3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;hydrate;hydrochloride (PubChem CID 71548356) has the molecular formula C24H28ClN5O4S and a molecular weight of 518.04 g/mol. Its IUPAC name is 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;hydrate;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;hydrate;hydrochloride
• PubChem CID: 71548356
• Molecular Formula: C24H28ClN5O4S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.16
• IUPAC Name: 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;hydrate;hydrochloride
• SMILES: CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1.Cl.O
• InChI: InChI=1S/C24H25N5O3S.ClH.H2O/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3;;/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27);1H;1H2
• InChIKey: KBDOMLFIMXJUHN-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 155.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;hydrate;hydrochloride (CID 71548356) is 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;hydrate;hydrochloride.

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

The canonical SMILES for 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;hydrate;hydrochloride is CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1.Cl.O.

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

The InChIKey is KBDOMLFIMXJUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S.ClH.H2O/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3;;/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27);1H;1H2.

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

3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;hydrate;hydrochloride has a molecular weight of 518.04 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;hydrate;hydrochloride is sourced from PubChem (CID 71548356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).