3-(S-amino-N-tritylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;tris(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-methylidene-oxo-λ6-sulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene

C142H162BrN29O19S6 — CID 158850254

IUPAC3-(S-amino-N-tritylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;tris(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-methylidene-oxo-λ6-sulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene
SMILESBrc1cnn2c1OCCC2.C=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2.C=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2.C=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2.NS(=O)(=NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cnn2c1OCCC2.O=C=Nc1c2c(cc3c1CCC3)CCC2.[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2.[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2
InChIInChI=1S/C25H24N4O2S.3C20H24N4O3S.2C19H23N5O3S.C13H13NO.C6H7BrN2O/c26-32(30,23-19-27-29-17-10-18-31-24(23)29)28-25(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;3*1-28(26,17-12-21-24-9-4-10-27-19(17)24)23-20(25)22-18-15-7-2-5-13(15)11-14-6-3-8-16(14)18;2*20-28(26,16-11-21-24-8-3-9-27-18(16)24)23-19(25)22-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;7-5-4-8-9-2-1-3-10-6(5)9/h1-9,11-16,19H,10,17-18H2,(H2,26,28,30);3*11-12H,1-10H2,(H2,22,23,25,26);2*10-11H,1-9H2,(H3,20,22,23,25,26);7H,1-6H2;4H,1-3H2
InChIKeyIZIYEAHKMORYLB-UHFFFAOYSA-N
MW2851.35 g/mol
LogP21.35
Rot. Bonds21

About 3-(S-amino-N-tritylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;tris(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-methylidene-oxo-λ6-sulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene

3-(S-amino-N-tritylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;tris(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-methylidene-oxo-λ6-sulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene (PubChem CID 158850254) has the molecular formula C142H162BrN29O19S6 and a molecular weight of 2851.35 g/mol. Its IUPAC name is 3-(S-amino-N-tritylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;tris(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-methylidene-oxo-λ6-sulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene.

Molecular Properties

Compound Name3-(S-amino-N-tritylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;tris(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-methylidene-oxo-λ6-sulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene
PubChem CID158850254
Molecular FormulaC142H162BrN29O19S6
Molecular Weight2851.35 g/mol
Exact Mass2848.01
IUPAC Name3-(S-amino-N-tritylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;tris(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-methylidene-oxo-λ6-sulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene
SMILESBrc1cnn2c1OCCC2.C=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2.C=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2.C=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2.NS(=O)(=NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cnn2c1OCCC2.O=C=Nc1c2c(cc3c1CCC3)CCC2.[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2.[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2
InChIInChI=1S/C25H24N4O2S.3C20H24N4O3S.2C19H23N5O3S.C13H13NO.C6H7BrN2O/c26-32(30,23-19-27-29-17-10-18-31-24(23)29)28-25(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;3*1-28(26,17-12-21-24-9-4-10-27-19(17)24)23-20(25)22-18-15-7-2-5-13(15)11-14-6-3-8-16(14)18;2*20-28(26,16-11-21-24-8-3-9-27-18(16)24)23-19(25)22-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;7-5-4-8-9-2-1-3-10-6(5)9/h1-9,11-16,19H,10,17-18H2,(H2,26,28,30);3*11-12H,1-10H2,(H2,22,23,25,26);2*10-11H,1-9H2,(H3,20,22,23,25,26);7H,1-6H2;4H,1-3H2
InChIKeyIZIYEAHKMORYLB-UHFFFAOYSA-N
XLogP21.35
TPSA612.93 Ų
H-Bond Donors13
H-Bond Acceptors37
Rotatable Bonds21
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002851.35
LogP ≤ 521.35
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-(S-amino-N-tritylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;tris(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-methylidene-oxo-λ6-sulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(S-amino-N-tritylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;tris(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-methylidene-oxo-λ6-sulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene?
The IUPAC name of 3-(S-amino-N-tritylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;tris(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-methylidene-oxo-λ6-sulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene (CID 158850254) is 3-(S-amino-N-tritylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;tris(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-methylidene-oxo-λ6-sulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene.
What is the SMILES notation for 3-(S-amino-N-tritylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;tris(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-methylidene-oxo-λ6-sulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene?
The canonical SMILES for 3-(S-amino-N-tritylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;tris(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-methylidene-oxo-λ6-sulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene is Brc1cnn2c1OCCC2.C=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2.C=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2.C=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2.NS(=O)(=NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cnn2c1OCCC2.O=C=Nc1c2c(cc3c1CCC3)CCC2.[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2.[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2.
What is the InChIKey of 3-(S-amino-N-tritylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;tris(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-methylidene-oxo-λ6-sulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene?
The InChIKey is IZIYEAHKMORYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S.3C20H24N4O3S.2C19H23N5O3S.C13H13NO.C6H7BrN2O/c26-32(30,23-19-27-29-17-10-18-31-24(23)29)28-25(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;3*1-28(26,17-12-21-24-9-4-10-27-19(17)24)23-20(25)22-18-15-7-2-5-13(15)11-14-6-3-8-16(14)18;2*20-28(26,16-11-21-24-8-3-9-27-18(16)24)23-19(25)22-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;7-5-4-8-9-2-1-3-10-6(5)9/h1-9,11-16,19H,10,17-18H2,(H2,26,28,30);3*11-12H,1-10H2,(H2,22,23,25,26);2*10-11H,1-9H2,(H3,20,22,23,25,26);7H,1-6H2;4H,1-3H2.
What are the key properties of 3-(S-amino-N-tritylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;tris(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-methylidene-oxo-λ6-sulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene?
3-(S-amino-N-tritylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;tris(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-methylidene-oxo-λ6-sulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene has a molecular weight of 2851.35 g/mol, XLogP of 21.35, 21 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(S-amino-N-tritylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;tris(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-methylidene-oxo-λ6-sulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene is sourced from PubChem (CID 158850254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).