1-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(3-tetracyclo[9.1.1.02,10.04,8]trideca-2(10),3,8-trienyl)urea

C21H25N5O4S — CID 175814689

IUPAC1-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(3-tetracyclo[9.1.1.02,10.04,8]trideca-2(10),3,8-trienyl)urea
SMILES[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1C1CC3C1)CCC2)c1cnn2c1OC[C@@H](OC)C2
InChIInChI=1S/C21H25N5O4S/c1-29-14-9-26-20(30-10-14)17(8-23-26)31(22,28)25-21(27)24-19-15-4-2-3-11(15)7-16-12-5-13(6-12)18(16)19/h7-8,12-14H,2-6,9-10H2,1H3,(H3,22,24,25,27,28)/t12?,13?,14-,31?/m0/s1
InChIKeyPPXLVQUJEQICFW-JISFITFXSA-N
MW443.53 g/mol
LogP2.90
Rot. Bonds4

About 1-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(3-tetracyclo[9.1.1.02,10.04,8]trideca-2(10),3,8-trienyl)urea

1-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(3-tetracyclo[9.1.1.02,10.04,8]trideca-2(10),3,8-trienyl)urea (PubChem CID 175814689) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 1-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(3-tetracyclo[9.1.1.02,10.04,8]trideca-2(10),3,8-trienyl)urea.

Molecular Properties

Compound Name1-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(3-tetracyclo[9.1.1.02,10.04,8]trideca-2(10),3,8-trienyl)urea
PubChem CID175814689
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name1-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(3-tetracyclo[9.1.1.02,10.04,8]trideca-2(10),3,8-trienyl)urea
SMILES[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1C1CC3C1)CCC2)c1cnn2c1OC[C@@H](OC)C2
InChIInChI=1S/C21H25N5O4S/c1-29-14-9-26-20(30-10-14)17(8-23-26)31(22,28)25-21(27)24-19-15-4-2-3-11(15)7-16-12-5-13(6-12)18(16)19/h7-8,12-14H,2-6,9-10H2,1H3,(H3,22,24,25,27,28)/t12?,13?,14-,31?/m0/s1
InChIKeyPPXLVQUJEQICFW-JISFITFXSA-N
XLogP2.90
TPSA118.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(3-tetracyclo[9.1.1.02,10.04,8]trideca-2(10),3,8-trienyl)urea 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

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
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
N-[N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-S-[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]acetamide
CID 160833233
1-[[6-(3-aminoazetidin-1-yl)-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
CID 157130927
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea;1-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 161206615
1-[[6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)urea
CID 167303965
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
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
1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea
CID 174049813
CID 163486475
CID 163486475
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

Frequently Asked Questions

What is the IUPAC name of 1-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(3-tetracyclo[9.1.1.02,10.04,8]trideca-2(10),3,8-trienyl)urea?
The IUPAC name of 1-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(3-tetracyclo[9.1.1.02,10.04,8]trideca-2(10),3,8-trienyl)urea (CID 175814689) is 1-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(3-tetracyclo[9.1.1.02,10.04,8]trideca-2(10),3,8-trienyl)urea.
What is the SMILES notation for 1-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(3-tetracyclo[9.1.1.02,10.04,8]trideca-2(10),3,8-trienyl)urea?
The canonical SMILES for 1-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(3-tetracyclo[9.1.1.02,10.04,8]trideca-2(10),3,8-trienyl)urea is [H]N=S(=O)(NC(=O)Nc1c2c(cc3c1C1CC3C1)CCC2)c1cnn2c1OC[C@@H](OC)C2.
What is the InChIKey of 1-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(3-tetracyclo[9.1.1.02,10.04,8]trideca-2(10),3,8-trienyl)urea?
The InChIKey is PPXLVQUJEQICFW-JISFITFXSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-29-14-9-26-20(30-10-14)17(8-23-26)31(22,28)25-21(27)24-19-15-4-2-3-11(15)7-16-12-5-13(6-12)18(16)19/h7-8,12-14H,2-6,9-10H2,1H3,(H3,22,24,25,27,28)/t12?,13?,14-,31?/m0/s1.
What are the key properties of 1-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(3-tetracyclo[9.1.1.02,10.04,8]trideca-2(10),3,8-trienyl)urea?
1-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(3-tetracyclo[9.1.1.02,10.04,8]trideca-2(10),3,8-trienyl)urea has a molecular weight of 443.53 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(3-tetracyclo[9.1.1.02,10.04,8]trideca-2(10),3,8-trienyl)urea is sourced from PubChem (CID 175814689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).