1-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea

C21H31N5O4S — CID 158303620

About 1-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea

1-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 158303620) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 158303620
• Molecular Formula: C21H31N5O4S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.21
• IUPAC Name: 1-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
• SMILES: CN[C@H]1COc2c(S(=O)(=O)NC(=O)Nc3c(C(C)C)cc(C)cc3C(C)C)cnn2C1
• InChI: InChI=1S/C21H31N5O4S/c1-12(2)16-7-14(5)8-17(13(3)4)19(16)24-21(27)25-31(28,29)18-9-23-26-10-15(22-6)11-30-20(18)26/h7-9,12-13,15,22H,10-11H2,1-6H3,(H2,24,25,27)/t15-/m1/s1
• InChIKey: CDGJUDUZIVFHIF-OAHLLOKOSA-N
• XLogP: 2.93
• TPSA: 114.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea (CID 158303620) is 1-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea.

What is the SMILES notation for 1-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 1-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea is CN[C@H]1COc2c(S(=O)(=O)NC(=O)Nc3c(C(C)C)cc(C)cc3C(C)C)cnn2C1.

What is the InChIKey of 1-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is CDGJUDUZIVFHIF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H31N5O4S/c1-12(2)16-7-14(5)8-17(13(3)4)19(16)24-21(27)25-31(28,29)18-9-23-26-10-15(22-6)11-30-20(18)26/h7-9,12-13,15,22H,10-11H2,1-6H3,(H2,24,25,27)/t15-/m1/s1.

What are the key properties of 1-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?

1-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 449.58 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 158303620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).