1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylaminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea

C21H27N5O4S — CID 170014232

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylaminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylaminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea (PubChem CID 170014232) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylaminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea.

Molecular Properties

• Compound Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylaminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
• PubChem CID: 170014232
• Molecular Formula: C21H27N5O4S
• Molecular Weight: 445.55 g/mol
• Exact Mass: 445.18
• IUPAC Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylaminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
• SMILES: CNC[C@H]1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1
• InChI: InChI=1S/C21H27N5O4S/c1-22-9-13-11-26-20(30-12-13)18(10-23-26)31(28,29)25-21(27)24-19-16-6-2-4-14(16)8-15-5-3-7-17(15)19/h8,10,13,22H,2-7,9,11-12H2,1H3,(H2,24,25,27)/t13-/m1/s1
• InChIKey: MSOCOQFEICQKQG-CYBMUJFWSA-N
• XLogP: 1.60
• TPSA: 114.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.55
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylaminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?

The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylaminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea (CID 170014232) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylaminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea.

What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylaminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?

The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylaminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea is CNC[C@H]1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.

What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylaminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?

The InChIKey is MSOCOQFEICQKQG-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-22-9-13-11-26-20(30-12-13)18(10-23-26)31(28,29)25-21(27)24-19-16-6-2-4-14(16)8-15-5-3-7-17(15)19/h8,10,13,22H,2-7,9,11-12H2,1H3,(H2,24,25,27)/t13-/m1/s1.

What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylaminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylaminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea has a molecular weight of 445.55 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylaminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea is sourced from PubChem (CID 170014232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).