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

C21H25N9O3S — CID 166707817

IUPAC1-[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
SMILESNS(=O)(=NC(=O)Nc1c2c(c(Cc3nn[nH]n3)c3c1CCC3)CCC2)c1cnn2c1OCCC2
InChIInChI=1S/C21H25N9O3S/c22-34(32,17-11-23-30-8-3-9-33-20(17)30)27-21(31)24-19-14-6-1-4-12(14)16(10-18-25-28-29-26-18)13-5-2-7-15(13)19/h11H,1-10H2,(H,25,26,28,29)(H3,22,24,27,31,32)
InChIKeyLUUUJWBGCZUICI-UHFFFAOYSA-N
MW483.56 g/mol
LogP1.68
Rot. Bonds4

About 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

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 (PubChem CID 166707817) has the molecular formula C21H25N9O3S and a molecular weight of 483.56 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-[8-(2H-tetrazol-5-ylmethyl)-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-[8-(2H-tetrazol-5-ylmethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
PubChem CID166707817
Molecular FormulaC21H25N9O3S
Molecular Weight483.56 g/mol
Exact Mass483.18
IUPAC Name1-[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
SMILESNS(=O)(=NC(=O)Nc1c2c(c(Cc3nn[nH]n3)c3c1CCC3)CCC2)c1cnn2c1OCCC2
InChIInChI=1S/C21H25N9O3S/c22-34(32,17-11-23-30-8-3-9-33-20(17)30)27-21(31)24-19-14-6-1-4-12(14)16(10-18-25-28-29-26-18)13-5-2-7-15(13)19/h11H,1-10H2,(H,25,26,28,29)(H3,22,24,27,31,32)
InChIKeyLUUUJWBGCZUICI-UHFFFAOYSA-N
XLogP1.68
TPSA166.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 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-[8-(2H-tetrazol-5-ylmethyl)-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-[8-(2H-tetrazol-5-ylmethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (CID 166707817) is 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.
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-[8-(2H-tetrazol-5-ylmethyl)-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-[8-(2H-tetrazol-5-ylmethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is NS(=O)(=NC(=O)Nc1c2c(c(Cc3nn[nH]n3)c3c1CCC3)CCC2)c1cnn2c1OCCC2.
What is the InChIKey of 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?
The InChIKey is LUUUJWBGCZUICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O3S/c22-34(32,17-11-23-30-8-3-9-33-20(17)30)27-21(31)24-19-14-6-1-4-12(14)16(10-18-25-28-29-26-18)13-5-2-7-15(13)19/h11H,1-10H2,(H,25,26,28,29)(H3,22,24,27,31,32).
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-[8-(2H-tetrazol-5-ylmethyl)-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-[8-(2H-tetrazol-5-ylmethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea has a molecular weight of 483.56 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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-[8-(2H-tetrazol-5-ylmethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is sourced from PubChem (CID 166707817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).