5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine

C29H31N5O5S — CID 59471716

About 5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine

5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (PubChem CID 59471716) has the molecular formula C29H31N5O5S and a molecular weight of 561.66 g/mol. Its IUPAC name is 5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
• PubChem CID: 59471716
• Molecular Formula: C29H31N5O5S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.20
• IUPAC Name: 5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
• SMILES: Nc1ncc(-c2ccc(S(=O)(=O)C3CCOCC3)cc2)nc1-c1cc(-c2ccc(CN[C@H]3CCOC3)cc2)no1
• InChI: InChI=1S/C29H31N5O5S/c30-29-28(27-15-25(34-39-27)20-3-1-19(2-4-20)16-31-22-9-12-38-18-22)33-26(17-32-29)21-5-7-23(8-6-21)40(35,36)24-10-13-37-14-11-24/h1-8,15,17,22,24,31H,9-14,16,18H2,(H2,30,32)/t22-/m0/s1
• InChIKey: LOWAYOSERGCBTR-QFIPXVFZSA-N
• XLogP: 3.88
• TPSA: 142.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

The IUPAC name of 5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (CID 59471716) is 5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.

What is the SMILES notation for 5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

The canonical SMILES for 5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is Nc1ncc(-c2ccc(S(=O)(=O)C3CCOCC3)cc2)nc1-c1cc(-c2ccc(CN[C@H]3CCOC3)cc2)no1.

What is the InChIKey of 5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

The InChIKey is LOWAYOSERGCBTR-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31N5O5S/c30-29-28(27-15-25(34-39-27)20-3-1-19(2-4-20)16-31-22-9-12-38-18-22)33-26(17-32-29)21-5-7-23(8-6-21)40(35,36)24-10-13-37-14-11-24/h1-8,15,17,22,24,31H,9-14,16,18H2,(H2,30,32)/t22-/m0/s1.

What are the key properties of 5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine has a molecular weight of 561.66 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 59471716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).