1-[8-[2-(dimethylamino)ethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea

C25H35N5O4S — CID 147656971

About 1-[8-[2-(dimethylamino)ethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea

1-[8-[2-(dimethylamino)ethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea (PubChem CID 147656971) has the molecular formula C25H35N5O4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 1-[8-[2-(dimethylamino)ethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea.

Molecular Properties

• Compound Name: 1-[8-[2-(dimethylamino)ethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
• PubChem CID: 147656971
• Molecular Formula: C25H35N5O4S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.24
• IUPAC Name: 1-[8-[2-(dimethylamino)ethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
• SMILES: CN(C)CCc1c2c(c(NC(=O)NS(=O)(=O)c3cnn4c3OCC(C)(C)C4)c3c1CCC3)CCC2
• InChI: InChI=1S/C25H35N5O4S/c1-25(2)14-30-23(34-15-25)21(13-26-30)35(32,33)28-24(31)27-22-19-9-5-7-16(19)18(11-12-29(3)4)17-8-6-10-20(17)22/h13H,5-12,14-15H2,1-4H3,(H2,27,28,31)
• InChIKey: GKOZVBJLXXNTFN-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[8-[2-(dimethylamino)ethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea?

The IUPAC name of 1-[8-[2-(dimethylamino)ethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea (CID 147656971) is 1-[8-[2-(dimethylamino)ethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea.

What is the SMILES notation for 1-[8-[2-(dimethylamino)ethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea?

The canonical SMILES for 1-[8-[2-(dimethylamino)ethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea is CN(C)CCc1c2c(c(NC(=O)NS(=O)(=O)c3cnn4c3OCC(C)(C)C4)c3c1CCC3)CCC2.

What is the InChIKey of 1-[8-[2-(dimethylamino)ethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea?

The InChIKey is GKOZVBJLXXNTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4S/c1-25(2)14-30-23(34-15-25)21(13-26-30)35(32,33)28-24(31)27-22-19-9-5-7-16(19)18(11-12-29(3)4)17-8-6-10-20(17)22/h13H,5-12,14-15H2,1-4H3,(H2,27,28,31).

What are the key properties of 1-[8-[2-(dimethylamino)ethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea?

1-[8-[2-(dimethylamino)ethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea has a molecular weight of 501.65 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[2-(dimethylamino)ethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea is sourced from PubChem (CID 147656971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).