1-[amino-[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methylsulfonyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea

C19H23N5O5S2 — CID 175814525

IUPAC1-[amino-[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methylsulfonyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea
SMILESC[C@@H]1Cn2ncc(S(N)(=O)=NC(=O)Nc3c4c(cc5c3[C@H](S(C)(=O)=O)C5)CCC4)c2O1
InChIInChI=1S/C19H23N5O5S2/c1-10-9-24-18(29-10)15(8-21-24)31(20,28)23-19(25)22-17-13-5-3-4-11(13)6-12-7-14(16(12)17)30(2,26)27/h6,8,10,14H,3-5,7,9H2,1-2H3,(H3,20,22,23,25,28)/t10-,14-,31?/m1/s1
InChIKeyIVMFXZAXHSJTKJ-LJJFRTFJSA-N
MW465.56 g/mol
LogP1.73
Rot. Bonds3

About 1-[amino-[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methylsulfonyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea

1-[amino-[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methylsulfonyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea (PubChem CID 175814525) has the molecular formula C19H23N5O5S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 1-[amino-[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methylsulfonyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea.

Molecular Properties

Compound Name1-[amino-[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methylsulfonyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea
PubChem CID175814525
Molecular FormulaC19H23N5O5S2
Molecular Weight465.56 g/mol
Exact Mass465.11
IUPAC Name1-[amino-[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methylsulfonyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea
SMILESC[C@@H]1Cn2ncc(S(N)(=O)=NC(=O)Nc3c4c(cc5c3[C@H](S(C)(=O)=O)C5)CCC4)c2O1
InChIInChI=1S/C19H23N5O5S2/c1-10-9-24-18(29-10)15(8-21-24)31(20,28)23-19(25)22-17-13-5-3-4-11(13)6-12-7-14(16(12)17)30(2,26)27/h6,8,10,14H,3-5,7,9H2,1-2H3,(H3,20,22,23,25,28)/t10-,14-,31?/m1/s1
InChIKeyIVMFXZAXHSJTKJ-LJJFRTFJSA-N
XLogP1.73
TPSA145.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[amino-[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methylsulfonyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea with MolForge

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Related Compounds

1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370466
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-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-[(2R)-2,8-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 175814452
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
1-[amino-[(2S)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(2S)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 165370297
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-[amino-[(6R)-6-fluoro-6-methyl-5,7-dihydropyrazolo[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 165369952
1-[amino-[6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[(2S)-2-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 165370391
1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 165369851
1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[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 165369866
1-[amino-[2-methyl-2-(methylaminomethyl)-3H-pyrazolo[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 165369624

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methylsulfonyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea?
The IUPAC name of 1-[amino-[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methylsulfonyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea (CID 175814525) is 1-[amino-[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methylsulfonyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea.
What is the SMILES notation for 1-[amino-[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methylsulfonyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea?
The canonical SMILES for 1-[amino-[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methylsulfonyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea is C[C@@H]1Cn2ncc(S(N)(=O)=NC(=O)Nc3c4c(cc5c3[C@H](S(C)(=O)=O)C5)CCC4)c2O1.
What is the InChIKey of 1-[amino-[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methylsulfonyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea?
The InChIKey is IVMFXZAXHSJTKJ-LJJFRTFJSA-N. The full InChI is InChI=1S/C19H23N5O5S2/c1-10-9-24-18(29-10)15(8-21-24)31(20,28)23-19(25)22-17-13-5-3-4-11(13)6-12-7-14(16(12)17)30(2,26)27/h6,8,10,14H,3-5,7,9H2,1-2H3,(H3,20,22,23,25,28)/t10-,14-,31?/m1/s1.
What are the key properties of 1-[amino-[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methylsulfonyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea?
1-[amino-[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methylsulfonyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea has a molecular weight of 465.56 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methylsulfonyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea is sourced from PubChem (CID 175814525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).