[[(3S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylamino]-[(3R)-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxidosulfanium

C21H26N4O4S — CID 174065112

IUPAC[[(3S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylamino]-[(3R)-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxidosulfanium
SMILESCOC[C@H]1CCc2cc3c(c(NC(=O)N[S+]([O-])c4cnn5c4OC[C@H]5C)c21)CCC3
InChIInChI=1S/C21H26N4O4S/c1-12-10-29-20-17(9-22-25(12)20)30(27)24-21(26)23-19-16-5-3-4-13(16)8-14-6-7-15(11-28-2)18(14)19/h8-9,12,15H,3-7,10-11H2,1-2H3,(H2,23,24,26)/t12-,15-,30?/m1/s1
InChIKeyXPTUURNYCNZDJT-MNQFDNGFSA-N
MW430.53 g/mol
LogP2.85
Rot. Bonds5

About [[(3S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylamino]-[(3R)-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxidosulfanium

[[(3S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylamino]-[(3R)-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxidosulfanium (PubChem CID 174065112) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is [[(3S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylamino]-[(3R)-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxidosulfanium.

Molecular Properties

Compound Name[[(3S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylamino]-[(3R)-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxidosulfanium
PubChem CID174065112
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name[[(3S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylamino]-[(3R)-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxidosulfanium
SMILESCOC[C@H]1CCc2cc3c(c(NC(=O)N[S+]([O-])c4cnn5c4OC[C@H]5C)c21)CCC3
InChIInChI=1S/C21H26N4O4S/c1-12-10-29-20-17(9-22-25(12)20)30(27)24-21(26)23-19-16-5-3-4-13(16)8-14-6-7-15(11-28-2)18(14)19/h8-9,12,15H,3-7,10-11H2,1-2H3,(H2,23,24,26)/t12-,15-,30?/m1/s1
InChIKeyXPTUURNYCNZDJT-MNQFDNGFSA-N
XLogP2.85
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [[(3S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylamino]-[(3R)-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxidosulfanium 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

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-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
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-[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
ethyl N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate
CID 135241172
3-(aminosulfonimidoyl)-N-[(3R)-3-ethyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 168751077
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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylaminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
CID 170014232
1-[(2,3-dimethyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
CID 167650038
1-[S-[(2R)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea
CID 165370103
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea
CID 153403844
2-[[3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxy]acetic acid
CID 159377903

Frequently Asked Questions

What is the IUPAC name of [[(3S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylamino]-[(3R)-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxidosulfanium?
The IUPAC name of [[(3S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylamino]-[(3R)-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxidosulfanium (CID 174065112) is [[(3S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylamino]-[(3R)-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxidosulfanium.
What is the SMILES notation for [[(3S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylamino]-[(3R)-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxidosulfanium?
The canonical SMILES for [[(3S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylamino]-[(3R)-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxidosulfanium is COC[C@H]1CCc2cc3c(c(NC(=O)N[S+]([O-])c4cnn5c4OC[C@H]5C)c21)CCC3.
What is the InChIKey of [[(3S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylamino]-[(3R)-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxidosulfanium?
The InChIKey is XPTUURNYCNZDJT-MNQFDNGFSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-12-10-29-20-17(9-22-25(12)20)30(27)24-21(26)23-19-16-5-3-4-13(16)8-14-6-7-15(11-28-2)18(14)19/h8-9,12,15H,3-7,10-11H2,1-2H3,(H2,23,24,26)/t12-,15-,30?/m1/s1.
What are the key properties of [[(3S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylamino]-[(3R)-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxidosulfanium?
[[(3S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylamino]-[(3R)-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxidosulfanium has a molecular weight of 430.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]carbamoylamino]-[(3R)-3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxidosulfanium is sourced from PubChem (CID 174065112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).