1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea

C22H28N4O2S — CID 153403889

IUPAC1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
SMILESCSNC(=O)Nc1c(-c2ccnc(OC3CCN(C)CC3)c2)ccc2c1CCC2
InChIInChI=1S/C22H28N4O2S/c1-26-12-9-17(10-13-26)28-20-14-16(8-11-23-20)19-7-6-15-4-3-5-18(15)21(19)24-22(27)25-29-2/h6-8,11,14,17H,3-5,9-10,12-13H2,1-2H3,(H2,24,25,27)
InChIKeyPWZRWFOTGBEMFX-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.11
Rot. Bonds5

About 1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea

1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea (PubChem CID 153403889) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea.

Molecular Properties

Compound Name1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
PubChem CID153403889
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
SMILESCSNC(=O)Nc1c(-c2ccnc(OC3CCN(C)CC3)c2)ccc2c1CCC2
InChIInChI=1S/C22H28N4O2S/c1-26-12-9-17(10-13-26)28-20-14-16(8-11-23-20)19-7-6-15-4-3-5-18(15)21(19)24-22(27)25-29-2/h6-8,11,14,17H,3-5,9-10,12-13H2,1-2H3,(H2,24,25,27)
InChIKeyPWZRWFOTGBEMFX-UHFFFAOYSA-N
XLogP4.11
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea with MolForge

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Related Compounds

1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
CID 170600876
1-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
CID 146388417
ethane;[5-[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
CID 153403891
1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 142529183
methyl N-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamate
CID 175358149
1-[5-[2-(2,2-dimethyloxan-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
CID 146388592
CID 170600956
CID 170600956
1-(1-cyclobutylazetidin-3-yl)sulfinyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 137402555
[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-(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
1-[4-fluoro-2-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-6-phenylphenyl]-3-methylsulfonylurea
CID 146388647
[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea;(1-methylpyrrolidin-3-yl)methanesulfonamide
CID 158327497

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea?
The IUPAC name of 1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea (CID 153403889) is 1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea.
What is the SMILES notation for 1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea?
The canonical SMILES for 1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea is CSNC(=O)Nc1c(-c2ccnc(OC3CCN(C)CC3)c2)ccc2c1CCC2.
What is the InChIKey of 1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea?
The InChIKey is PWZRWFOTGBEMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-26-12-9-17(10-13-26)28-20-14-16(8-11-23-20)19-7-6-15-4-3-5-18(15)21(19)24-22(27)25-29-2/h6-8,11,14,17H,3-5,9-10,12-13H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea?
1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea has a molecular weight of 412.56 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea is sourced from PubChem (CID 153403889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).