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

C20H25N5O3S — CID 156755512

IUPAC1-[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
SMILESC[C@H]1CCc2cc3c(c(NC(=O)N=S(N)(=O)c4cnn5c4OCCC5)c21)CCC3
InChIInChI=1S/C20H25N5O3S/c1-12-6-7-14-10-13-4-2-5-15(13)18(17(12)14)23-20(26)24-29(21,27)16-11-22-25-8-3-9-28-19(16)25/h10-12H,2-9H2,1H3,(H3,21,23,24,26,27)/t12-,29?/m0/s1
InChIKeyZVZWGILLGXAEIC-ZINHSSCWSA-N
MW415.52 g/mol
LogP3.14
Rot. Bonds2

About 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

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 (PubChem CID 156755512) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID156755512
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name1-[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
SMILESC[C@H]1CCc2cc3c(c(NC(=O)N=S(N)(=O)c4cnn5c4OCCC5)c21)CCC3
InChIInChI=1S/C20H25N5O3S/c1-12-6-7-14-10-13-4-2-5-15(13)18(17(12)14)23-20(26)24-29(21,27)16-11-22-25-8-3-9-28-19(16)25/h10-12H,2-9H2,1H3,(H3,21,23,24,26,27)/t12-,29?/m0/s1
InChIKeyZVZWGILLGXAEIC-ZINHSSCWSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCc2cc3c(c(NC(=O)N=S(N)(=O)c4cnn5c4OCCC5)c21)CCC3.
What is the InChIKey of 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?
The InChIKey is ZVZWGILLGXAEIC-ZINHSSCWSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-12-6-7-14-10-13-4-2-5-15(13)18(17(12)14)23-20(26)24-29(21,27)16-11-22-25-8-3-9-28-19(16)25/h10-12H,2-9H2,1H3,(H3,21,23,24,26,27)/t12-,29?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 415.52 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156755512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).