1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C24H32N6O3S — CID 160516232

IUPAC1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCN1CC(CN=S(=O)(NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c2cnn3c2OCCC3)C1
InChIInChI=1S/C24H32N6O3S/c1-29-14-16(15-29)12-26-34(32,21-13-25-30-9-4-10-33-23(21)30)28-24(31)27-22-19-7-2-5-17(19)11-18-6-3-8-20(18)22/h11,13,16H,2-10,12,14-15H2,1H3,(H2,26,27,28,31,32)
InChIKeyQTRPRIZXBSQECS-UHFFFAOYSA-N
MW484.63 g/mol
LogP2.77
Rot. Bonds5

About 1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 160516232) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is 1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID160516232
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Name1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCN1CC(CN=S(=O)(NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c2cnn3c2OCCC3)C1
InChIInChI=1S/C24H32N6O3S/c1-29-14-16(15-29)12-26-34(32,21-13-25-30-9-4-10-33-23(21)30)28-24(31)27-22-19-7-2-5-17(19)11-18-6-3-8-20(18)22/h11,13,16H,2-10,12,14-15H2,1H3,(H2,26,27,28,31,32)
InChIKeyQTRPRIZXBSQECS-UHFFFAOYSA-N
XLogP2.77
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Related Compounds

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-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(6-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-[(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)sulfonyl]urea
CID 167549536
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-[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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea
CID 146303883
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 135241463
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-[S-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]urea
CID 165370170
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-[(6S)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]urea
CID 165369865
N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-hydroxymethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
CID 156508594
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-[N-benzyl-S-(1-methylpyrazol-3-yl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-methylsulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;8-[(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)carbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylic acid;bis(1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-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-[(1-methylpyrazol-3-yl)sulfonimidoyl]urea
CID 162154218

Frequently Asked Questions

What is the IUPAC name of 1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 160516232) is 1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CN1CC(CN=S(=O)(NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c2cnn3c2OCCC3)C1.
What is the InChIKey of 1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is QTRPRIZXBSQECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3S/c1-29-14-16(15-29)12-26-34(32,21-13-25-30-9-4-10-33-23(21)30)28-24(31)27-22-19-7-2-5-17(19)11-18-6-3-8-20(18)22/h11,13,16H,2-10,12,14-15H2,1H3,(H2,26,27,28,31,32).
What are the key properties of 1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 484.63 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 160516232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).