1-[S-(2,2-dimethyl-3H-pyrazolo[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

C39H39N5O3S — CID 165370300

IUPAC1-[S-(2,2-dimethyl-3H-pyrazolo[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
SMILESC[C@H]1Cc2cc3c(c(NC(=O)NS(=O)(=NC(c4ccccc4)(c4ccccc4)c4ccccc4)c4cnn5c4OC(C)(C)C5)c21)CCC3
InChIInChI=1S/C39H39N5O3S/c1-26-22-28-23-27-14-13-21-32(27)35(34(26)28)41-37(45)42-48(46,33-24-40-44-25-38(2,3)47-36(33)44)43-39(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-12,15-20,23-24,26H,13-14,21-22,25H2,1-3H3,(H2,41,42,43,45,46)/t26-,48?/m0/s1
InChIKeyHMOYLNWZVBKNFH-KSOVPSILSA-N
MW657.84 g/mol
LogP7.76
Rot. Bonds7

About 1-[S-(2,2-dimethyl-3H-pyrazolo[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

1-[S-(2,2-dimethyl-3H-pyrazolo[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 (PubChem CID 165370300) has the molecular formula C39H39N5O3S and a molecular weight of 657.84 g/mol. Its IUPAC name is 1-[S-(2,2-dimethyl-3H-pyrazolo[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.

Molecular Properties

Compound Name1-[S-(2,2-dimethyl-3H-pyrazolo[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
PubChem CID165370300
Molecular FormulaC39H39N5O3S
Molecular Weight657.84 g/mol
Exact Mass657.28
IUPAC Name1-[S-(2,2-dimethyl-3H-pyrazolo[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
SMILESC[C@H]1Cc2cc3c(c(NC(=O)NS(=O)(=NC(c4ccccc4)(c4ccccc4)c4ccccc4)c4cnn5c4OC(C)(C)C5)c21)CCC3
InChIInChI=1S/C39H39N5O3S/c1-26-22-28-23-27-14-13-21-32(27)35(34(26)28)41-37(45)42-48(46,33-24-40-44-25-38(2,3)47-36(33)44)43-39(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-12,15-20,23-24,26H,13-14,21-22,25H2,1-3H3,(H2,41,42,43,45,46)/t26-,48?/m0/s1
InChIKeyHMOYLNWZVBKNFH-KSOVPSILSA-N
XLogP7.76
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.84
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[S-(2,2-dimethyl-3H-pyrazolo[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 with MolForge

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Related Compounds

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-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 165369726
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea
CID 165370075
1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370214
1-[S-[(6S)-6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 165370404
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
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-(4,6,7,8-tetrahydropyrazolo[5,1-c][1,4]oxazepin-3-yl)-N-tritylsulfonimidoyl]urea
CID 156755524
[(6S)-3-[S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-tritylsulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid
CID 166707797
N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-methyl-7-[(tritylamino)sulfonimidoyl]-3H-pyrazolo[5,1-b][1,3]oxazole-2-carboxamide
CID 168751025
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-[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

Frequently Asked Questions

What is the IUPAC name of 1-[S-(2,2-dimethyl-3H-pyrazolo[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?
The IUPAC name of 1-[S-(2,2-dimethyl-3H-pyrazolo[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 165370300) is 1-[S-(2,2-dimethyl-3H-pyrazolo[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.
What is the SMILES notation for 1-[S-(2,2-dimethyl-3H-pyrazolo[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?
The canonical SMILES for 1-[S-(2,2-dimethyl-3H-pyrazolo[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 is C[C@H]1Cc2cc3c(c(NC(=O)NS(=O)(=NC(c4ccccc4)(c4ccccc4)c4ccccc4)c4cnn5c4OC(C)(C)C5)c21)CCC3.
What is the InChIKey of 1-[S-(2,2-dimethyl-3H-pyrazolo[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?
The InChIKey is HMOYLNWZVBKNFH-KSOVPSILSA-N. The full InChI is InChI=1S/C39H39N5O3S/c1-26-22-28-23-27-14-13-21-32(27)35(34(26)28)41-37(45)42-48(46,33-24-40-44-25-38(2,3)47-36(33)44)43-39(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-12,15-20,23-24,26H,13-14,21-22,25H2,1-3H3,(H2,41,42,43,45,46)/t26-,48?/m0/s1.
What are the key properties of 1-[S-(2,2-dimethyl-3H-pyrazolo[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?
1-[S-(2,2-dimethyl-3H-pyrazolo[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 has a molecular weight of 657.84 g/mol, XLogP of 7.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[S-(2,2-dimethyl-3H-pyrazolo[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 is sourced from PubChem (CID 165370300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).