1-[amino-oxo-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl)-λ6-sulfanylidene]-3-(1,2,3,6,7,8-hexahydro-as-indacen-4-yl)urea

C20H25N5O3S — CID 146611078

IUPAC1-[amino-oxo-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl)-λ6-sulfanylidene]-3-(1,2,3,6,7,8-hexahydro-as-indacen-4-yl)urea
SMILESNS(=O)(=NC(=O)Nc1cc2c(c3c1CCC3)CCC2)c1cnn2c1OCCCC2
InChIInChI=1S/C20H25N5O3S/c21-29(27,18-12-22-25-9-1-2-10-28-19(18)25)24-20(26)23-17-11-13-5-3-6-14(13)15-7-4-8-16(15)17/h11-12H,1-10H2,(H3,21,23,24,26,27)
InChIKeyHFAGWFKOOPAZKK-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.97
Rot. Bonds2

About 1-[amino-oxo-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl)-λ6-sulfanylidene]-3-(1,2,3,6,7,8-hexahydro-as-indacen-4-yl)urea

1-[amino-oxo-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl)-λ6-sulfanylidene]-3-(1,2,3,6,7,8-hexahydro-as-indacen-4-yl)urea (PubChem CID 146611078) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-[amino-oxo-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl)-λ6-sulfanylidene]-3-(1,2,3,6,7,8-hexahydro-as-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-oxo-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl)-λ6-sulfanylidene]-3-(1,2,3,6,7,8-hexahydro-as-indacen-4-yl)urea
PubChem CID146611078
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name1-[amino-oxo-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl)-λ6-sulfanylidene]-3-(1,2,3,6,7,8-hexahydro-as-indacen-4-yl)urea
SMILESNS(=O)(=NC(=O)Nc1cc2c(c3c1CCC3)CCC2)c1cnn2c1OCCCC2
InChIInChI=1S/C20H25N5O3S/c21-29(27,18-12-22-25-9-1-2-10-28-19(18)25)24-20(26)23-17-11-13-5-3-6-14(13)15-7-4-8-16(15)17/h11-12H,1-10H2,(H3,21,23,24,26,27)
InChIKeyHFAGWFKOOPAZKK-UHFFFAOYSA-N
XLogP2.97
TPSA111.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[amino-oxo-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl)-λ6-sulfanylidene]-3-(1,2,3,6,7,8-hexahydro-as-indacen-4-yl)urea with MolForge

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Related Compounds

1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)urea
CID 146618549
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-(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-(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
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-[(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-[(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-(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-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[8-(2H-tetrazol-5-ylmethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 166707817
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-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 135240787
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

Frequently Asked Questions

What is the IUPAC name of 1-[amino-oxo-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl)-λ6-sulfanylidene]-3-(1,2,3,6,7,8-hexahydro-as-indacen-4-yl)urea?
The IUPAC name of 1-[amino-oxo-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl)-λ6-sulfanylidene]-3-(1,2,3,6,7,8-hexahydro-as-indacen-4-yl)urea (CID 146611078) is 1-[amino-oxo-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl)-λ6-sulfanylidene]-3-(1,2,3,6,7,8-hexahydro-as-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-oxo-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl)-λ6-sulfanylidene]-3-(1,2,3,6,7,8-hexahydro-as-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-oxo-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl)-λ6-sulfanylidene]-3-(1,2,3,6,7,8-hexahydro-as-indacen-4-yl)urea is NS(=O)(=NC(=O)Nc1cc2c(c3c1CCC3)CCC2)c1cnn2c1OCCCC2.
What is the InChIKey of 1-[amino-oxo-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl)-λ6-sulfanylidene]-3-(1,2,3,6,7,8-hexahydro-as-indacen-4-yl)urea?
The InChIKey is HFAGWFKOOPAZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c21-29(27,18-12-22-25-9-1-2-10-28-19(18)25)24-20(26)23-17-11-13-5-3-6-14(13)15-7-4-8-16(15)17/h11-12H,1-10H2,(H3,21,23,24,26,27).
What are the key properties of 1-[amino-oxo-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl)-λ6-sulfanylidene]-3-(1,2,3,6,7,8-hexahydro-as-indacen-4-yl)urea?
1-[amino-oxo-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl)-λ6-sulfanylidene]-3-(1,2,3,6,7,8-hexahydro-as-indacen-4-yl)urea has a molecular weight of 415.52 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-oxo-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl)-λ6-sulfanylidene]-3-(1,2,3,6,7,8-hexahydro-as-indacen-4-yl)urea is sourced from PubChem (CID 146611078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).