1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea

C24H30N6O3S — CID 146380505

IUPAC1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
SMILESCc1cc2c(c(NC(=O)NS(C)(=O)=NC#N)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2
InChIInChI=1S/C24H30N6O3S/c1-16-13-17-5-4-6-20(17)23(28-24(31)29-34(3,32)27-15-25)22(16)18-7-10-26-21(14-18)33-19-8-11-30(2)12-9-19/h7,10,13-14,19H,4-6,8-9,11-12H2,1-3H3,(H2,27,28,29,31,32)
InChIKeyHWVZGSGPQJVFDH-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.63
Rot. Bonds5

About 1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea

1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 146380505) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

Compound Name1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
PubChem CID146380505
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Name1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
SMILESCc1cc2c(c(NC(=O)NS(C)(=O)=NC#N)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2
InChIInChI=1S/C24H30N6O3S/c1-16-13-17-5-4-6-20(17)23(28-24(31)29-34(3,32)27-15-25)22(16)18-7-10-26-21(14-18)33-19-8-11-30(2)12-9-19/h7,10,13-14,19H,4-6,8-9,11-12H2,1-3H3,(H2,27,28,29,31,32)
InChIKeyHWVZGSGPQJVFDH-UHFFFAOYSA-N
XLogP3.63
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea with MolForge

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Related Compounds

methyl N-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamate
CID 175358149
1-(benzenesulfonyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea;1-tert-butylsulfonyl-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea;1-tert-butylsulfonyl-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea;1-[5-(2-cyclohexyloxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
CID 165082872
1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-[1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrazol-3-yl]sulfonylurea
CID 170601016
1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
CID 153403889
1-(6-methyl-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-methylsulfonylurea
CID 146385804
1-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
CID 146388417
1-[4-fluoro-2-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-6-phenylphenyl]-3-methylsulfonylurea
CID 146388647
5-(2-cyclopropyloxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-amine
CID 146385809
N-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]acetamide;molecular hydrogen;propane
CID 153403954
CID 170600790
CID 170600790
[1-[3-[[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]boronic acid
CID 174146231
1-(benzenesulfinyl)-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea
CID 153403935

Frequently Asked Questions

What is the IUPAC name of 1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
The IUPAC name of 1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea (CID 146380505) is 1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea.
What is the SMILES notation for 1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
The canonical SMILES for 1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea is Cc1cc2c(c(NC(=O)NS(C)(=O)=NC#N)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2.
What is the InChIKey of 1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
The InChIKey is HWVZGSGPQJVFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-16-13-17-5-4-6-20(17)23(28-24(31)29-34(3,32)27-15-25)22(16)18-7-10-26-21(14-18)33-19-8-11-30(2)12-9-19/h7,10,13-14,19H,4-6,8-9,11-12H2,1-3H3,(H2,27,28,29,31,32).
What are the key properties of 1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 482.61 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 146380505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).