1-(amino-oxo-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]-3-yl-λ6-sulfanylidene)-3-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

C23H29N5O4S — CID 165370210

IUPAC1-(amino-oxo-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]-3-yl-λ6-sulfanylidene)-3-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
SMILESCOC[C@@H]1CCc2cc3c(c(NC(=O)N=S(N)(=O)c4cnn5c4OCC4(CC4)C5)c21)CCC3
InChIInChI=1S/C23H29N5O4S/c1-31-11-16-6-5-15-9-14-3-2-4-17(14)20(19(15)16)26-22(29)27-33(24,30)18-10-25-28-12-23(7-8-23)13-32-21(18)28/h9-10,16H,2-8,11-13H2,1H3,(H3,24,26,27,29,30)/t16-,33?/m0/s1
InChIKeyLMJLSEUDRUFKSV-PKSJVXGASA-N
MW471.58 g/mol
LogP3.15
Rot. Bonds4

About 1-(amino-oxo-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]-3-yl-λ6-sulfanylidene)-3-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

1-(amino-oxo-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]-3-yl-λ6-sulfanylidene)-3-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (PubChem CID 165370210) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 1-(amino-oxo-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]-3-yl-λ6-sulfanylidene)-3-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.

Molecular Properties

Compound Name1-(amino-oxo-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]-3-yl-λ6-sulfanylidene)-3-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
PubChem CID165370210
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name1-(amino-oxo-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]-3-yl-λ6-sulfanylidene)-3-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
SMILESCOC[C@@H]1CCc2cc3c(c(NC(=O)N=S(N)(=O)c4cnn5c4OCC4(CC4)C5)c21)CCC3
InChIInChI=1S/C23H29N5O4S/c1-31-11-16-6-5-15-9-14-3-2-4-17(14)20(19(15)16)26-22(29)27-33(24,30)18-10-25-28-12-23(7-8-23)13-32-21(18)28/h9-10,16H,2-8,11-13H2,1H3,(H3,24,26,27,29,30)/t16-,33?/m0/s1
InChIKeyLMJLSEUDRUFKSV-PKSJVXGASA-N
XLogP3.15
TPSA120.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(amino-oxo-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]-3-yl-λ6-sulfanylidene)-3-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea with MolForge

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Related Compounds

1-[amino-[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370006
1-[amino-[(6R)-6-fluoro-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165369952
1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 165369851
1-[amino-(6,7-dihydro-5H-pyrazolo[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
CID 156755512
1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165369866
1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)urea
CID 146610963
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea
CID 165369720
1-[amino-[2-methyl-2-(methylaminomethyl)-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165369624
7-(aminosulfonimidoyl)-N-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-2-carboxamide
CID 168750947
1-[amino-(3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370310
1-[amino-[(2S)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(2S)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 165370297
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(5-ethyl-5-methyl-2,3,6,7-tetrahydro-1H-s-indacen-4-yl)urea
CID 165370476

Frequently Asked Questions

What is the IUPAC name of 1-(amino-oxo-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]-3-yl-λ6-sulfanylidene)-3-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The IUPAC name of 1-(amino-oxo-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]-3-yl-λ6-sulfanylidene)-3-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (CID 165370210) is 1-(amino-oxo-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]-3-yl-λ6-sulfanylidene)-3-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.
What is the SMILES notation for 1-(amino-oxo-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]-3-yl-λ6-sulfanylidene)-3-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The canonical SMILES for 1-(amino-oxo-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]-3-yl-λ6-sulfanylidene)-3-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is COC[C@@H]1CCc2cc3c(c(NC(=O)N=S(N)(=O)c4cnn5c4OCC4(CC4)C5)c21)CCC3.
What is the InChIKey of 1-(amino-oxo-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]-3-yl-λ6-sulfanylidene)-3-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The InChIKey is LMJLSEUDRUFKSV-PKSJVXGASA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-31-11-16-6-5-15-9-14-3-2-4-17(14)20(19(15)16)26-22(29)27-33(24,30)18-10-25-28-12-23(7-8-23)13-32-21(18)28/h9-10,16H,2-8,11-13H2,1H3,(H3,24,26,27,29,30)/t16-,33?/m0/s1.
What are the key properties of 1-(amino-oxo-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]-3-yl-λ6-sulfanylidene)-3-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
1-(amino-oxo-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]-3-yl-λ6-sulfanylidene)-3-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea has a molecular weight of 471.58 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(amino-oxo-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]-3-yl-λ6-sulfanylidene)-3-[(3R)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is sourced from PubChem (CID 165370210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).