CID 163486475

C20H23N4O4SU- — CID 163486475

IUPAC—
SMILESC[C-]1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.[U]
InChIInChI=1S/C20H23N4O4S.U/c1-12-10-24-19(28-11-12)17(9-21-24)29(26,27)23-20(25)22-18-15-6-2-4-13(15)8-14-5-3-7-16(14)18;/h8-9H,2-7,10-11H2,1H3,(H2,22,23,25);/q-1;
InChIKeyMEZBLRMQQYHEMJ-UHFFFAOYSA-N
MW653.52 g/mol
LogP2.36
Rot. Bonds3

About CID 163486475

CID 163486475 (PubChem CID 163486475) has the molecular formula C20H23N4O4SU- and a molecular weight of 653.52 g/mol.

Molecular Properties

Compound NameCID 163486475
PubChem CID163486475
Molecular FormulaC20H23N4O4SU-
Molecular Weight653.52 g/mol
Exact Mass653.20
IUPAC Name—
SMILESC[C-]1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.[U]
InChIInChI=1S/C20H23N4O4S.U/c1-12-10-24-19(28-11-12)17(9-21-24)29(26,27)23-20(25)22-18-15-6-2-4-13(15)8-14-5-3-7-16(14)18;/h8-9H,2-7,10-11H2,1H3,(H2,22,23,25);/q-1;
InChIKeyMEZBLRMQQYHEMJ-UHFFFAOYSA-N
XLogP2.36
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.52
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze CID 163486475 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

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-(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-(3,7-dioxa-1,11-diazatricyclo[6.3.0.02,5]undeca-2(5),8,10-trien-9-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 156508597
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-(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-[(6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl]urea
CID 147586112
1-[(2,3-dimethyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)sulfonyl]-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-[(5-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-[(7-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
CID 167650038
tert-butyl 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]-N-methylcarbamate;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]sulfonyl]urea
CID 167656982
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
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-(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

Frequently Asked Questions

What is the IUPAC name of CID 163486475?
The IUPAC name of CID 163486475 (CID 163486475) is not available.
What is the SMILES notation for CID 163486475?
The canonical SMILES for CID 163486475 is C[C-]1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.[U].
What is the InChIKey of CID 163486475?
The InChIKey is MEZBLRMQQYHEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N4O4S.U/c1-12-10-24-19(28-11-12)17(9-21-24)29(26,27)23-20(25)22-18-15-6-2-4-13(15)8-14-5-3-7-16(14)18;/h8-9H,2-7,10-11H2,1H3,(H2,22,23,25);/q-1;.
What are the key properties of CID 163486475?
CID 163486475 has a molecular weight of 653.52 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163486475 is sourced from PubChem (CID 163486475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).