bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);1-[amino-[(6S)-6-(methylamino)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C109H144N26O15S5 — CID 157151616

About bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);1-[amino-[(6S)-6-(methylamino)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);1-[amino-[(6S)-6-(methylamino)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 157151616) has the molecular formula C109H144N26O15S5 and a molecular weight of 2218.85 g/mol. Its IUPAC name is bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);1-[amino-[(6S)-6-(methylamino)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

• Compound Name: bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);1-[amino-[(6S)-6-(methylamino)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
• PubChem CID: 157151616
• Molecular Formula: C109H144N26O15S5
• Molecular Weight: 2218.85 g/mol
• Exact Mass: 2216.99
• IUPAC Name: bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);1-[amino-[(6S)-6-(methylamino)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
• SMILES: CN[C@H]1CCn2ncc(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2OC1.C[C@@H]1CCc2cc3c(c(NC(=O)N=S(N)(=O)c4cnn5c4OCC(C)(C)C5)c21)CCC3.C[C@@H]1CCc2cc3c(c(NC(=O)N=S(N)(=O)c4cnn5c4OCC(C)(C)C5)c21)CCC3.C[C@H]1CCc2cc3c(c(NC(=O)N=S(N)(=O)c4cnn5c4OCC(C)(C)C5)c21)CCC3.C[C@H]1CCc2cc3c(c(NC(=O)N=S(N)(=O)c4cnn5c4OCC(C)(C)C5)c21)CCC3
• InChI: InChI=1S/4C22H29N5O3S.C21H28N6O3S/c4*1-13-7-8-15-9-14-5-4-6-16(14)19(18(13)15)25-21(28)26-31(23,29)17-10-24-27-11-22(2,3)12-30-20(17)27;1-23-15-8-9-27-20(30-12-15)18(11-24-27)31(22,29)26-21(28)25-19-16-6-2-4-13(16)10-14-5-3-7-17(14)19/h4*9-10,13H,4-8,11-12H2,1-3H3,(H3,23,25,26,28,29);10-11,15,23H,2-9,12H2,1H3,(H3,22,25,26,28,29)/t4*13-,31?;15-,31?/m11000/s1
• InChIKey: ALHXUNOBNSLVDH-NXUDTMGJSA-N
• XLogP: 17.25
• TPSA: 570.03 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 11
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2218.85
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);1-[amino-[(6S)-6-(methylamino)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The IUPAC name of bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);1-[amino-[(6S)-6-(methylamino)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 157151616) is bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);1-[amino-[(6S)-6-(methylamino)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

What is the SMILES notation for bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);1-[amino-[(6S)-6-(methylamino)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The canonical SMILES for bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);1-[amino-[(6S)-6-(methylamino)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CN[C@H]1CCn2ncc(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2OC1.C[C@@H]1CCc2cc3c(c(NC(=O)N=S(N)(=O)c4cnn5c4OCC(C)(C)C5)c21)CCC3.C[C@@H]1CCc2cc3c(c(NC(=O)N=S(N)(=O)c4cnn5c4OCC(C)(C)C5)c21)CCC3.C[C@H]1CCc2cc3c(c(NC(=O)N=S(N)(=O)c4cnn5c4OCC(C)(C)C5)c21)CCC3.C[C@H]1CCc2cc3c(c(NC(=O)N=S(N)(=O)c4cnn5c4OCC(C)(C)C5)c21)CCC3.

What is the InChIKey of bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);1-[amino-[(6S)-6-(methylamino)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The InChIKey is ALHXUNOBNSLVDH-NXUDTMGJSA-N. The full InChI is InChI=1S/4C22H29N5O3S.C21H28N6O3S/c4*1-13-7-8-15-9-14-5-4-6-16(14)19(18(13)15)25-21(28)26-31(23,29)17-10-24-27-11-22(2,3)12-30-20(17)27;1-23-15-8-9-27-20(30-12-15)18(11-24-27)31(22,29)26-21(28)25-19-16-6-2-4-13(16)10-14-5-3-7-17(14)19/h4*9-10,13H,4-8,11-12H2,1-3H3,(H3,23,25,26,28,29);10-11,15,23H,2-9,12H2,1H3,(H3,22,25,26,28,29)/t4*13-,31?;15-,31?/m11000/s1.

What are the key properties of bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);1-[amino-[(6S)-6-(methylamino)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);1-[amino-[(6S)-6-(methylamino)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 2218.85 g/mol, XLogP of 17.25, 11 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);bis(1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea);1-[amino-[(6S)-6-(methylamino)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 157151616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).