1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2,6-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C21H25F2N5O3S — CID 165370245

IUPAC1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2,6-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC1(C)COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CC(F)C5)CC(F)C4)cnn2C1
InChIInChI=1S/C21H25F2N5O3S/c1-21(2)9-28-19(31-10-21)17(8-25-28)32(24,30)27-20(29)26-18-15-6-13(22)4-11(15)3-12-5-14(23)7-16(12)18/h3,8,13-14H,4-7,9-10H2,1-2H3,(H3,24,26,27,29,30)
InChIKeyWMMQVRVRJXDBGR-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.11
Rot. Bonds2

About 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2,6-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2,6-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 165370245) has the molecular formula C21H25F2N5O3S and a molecular weight of 465.53 g/mol. Its IUPAC name is 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2,6-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2,6-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID165370245
Molecular FormulaC21H25F2N5O3S
Molecular Weight465.53 g/mol
Exact Mass465.16
IUPAC Name1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2,6-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC1(C)COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CC(F)C5)CC(F)C4)cnn2C1
InChIInChI=1S/C21H25F2N5O3S/c1-21(2)9-28-19(31-10-21)17(8-25-28)32(24,30)27-20(29)26-18-15-6-13(22)4-11(15)3-12-5-14(23)7-16(12)18/h3,8,13-14H,4-7,9-10H2,1-2H3,(H3,24,26,27,29,30)
InChIKeyWMMQVRVRJXDBGR-UHFFFAOYSA-N
XLogP3.11
TPSA111.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2,6-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(6,6-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-(3,3-dimethyl-2H-pyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 168751002
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-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(2R,5R)-2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 165369905
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(2S,5S)-2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 165369617
1-[amino-[6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[(2S)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 165370391
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-[(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-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]urea
CID 165370130
1-[amino-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 168751038
1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2-(trifluoromethyl)-4-pyridinyl]urea
CID 165369660

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2,6-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2,6-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 165370245) is 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2,6-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2,6-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2,6-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC1(C)COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CC(F)C5)CC(F)C4)cnn2C1.
What is the InChIKey of 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2,6-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is WMMQVRVRJXDBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O3S/c1-21(2)9-28-19(31-10-21)17(8-25-28)32(24,30)27-20(29)26-18-15-6-13(22)4-11(15)3-12-5-14(23)7-16(12)18/h3,8,13-14H,4-7,9-10H2,1-2H3,(H3,24,26,27,29,30).
What are the key properties of 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2,6-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2,6-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 465.53 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2,6-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 165370245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).