1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-phenylsulfanylurea

C28H32N4O2S — CID 146385834

IUPAC1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-phenylsulfanylurea
SMILESCc1cc2c(c(NC(=O)NSc3ccccc3)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2
InChIInChI=1S/C28H32N4O2S/c1-19-17-20-7-6-10-24(20)27(30-28(33)31-35-23-8-4-3-5-9-23)26(19)21-11-14-29-25(18-21)34-22-12-15-32(2)16-13-22/h3-5,8-9,11,14,17-18,22H,6-7,10,12-13,15-16H2,1-2H3,(H2,30,31,33)
InChIKeyGRXVQFQMLUWUJY-UHFFFAOYSA-N
MW488.66 g/mol
LogP5.85
Rot. Bonds6

About 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-phenylsulfanylurea

1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-phenylsulfanylurea (PubChem CID 146385834) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-phenylsulfanylurea.

Molecular Properties

Compound Name1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-phenylsulfanylurea
PubChem CID146385834
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC Name1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-phenylsulfanylurea
SMILESCc1cc2c(c(NC(=O)NSc3ccccc3)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2
InChIInChI=1S/C28H32N4O2S/c1-19-17-20-7-6-10-24(20)27(30-28(33)31-35-23-8-4-3-5-9-23)26(19)21-11-14-29-25(18-21)34-22-12-15-32(2)16-13-22/h3-5,8-9,11,14,17-18,22H,6-7,10,12-13,15-16H2,1-2H3,(H2,30,31,33)
InChIKeyGRXVQFQMLUWUJY-UHFFFAOYSA-N
XLogP5.85
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-phenylsulfanylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-phenylsulfanylurea?
The IUPAC name of 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-phenylsulfanylurea (CID 146385834) is 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-phenylsulfanylurea.
What is the SMILES notation for 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-phenylsulfanylurea?
The canonical SMILES for 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-phenylsulfanylurea is Cc1cc2c(c(NC(=O)NSc3ccccc3)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2.
What is the InChIKey of 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-phenylsulfanylurea?
The InChIKey is GRXVQFQMLUWUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-19-17-20-7-6-10-24(20)27(30-28(33)31-35-23-8-4-3-5-9-23)26(19)21-11-14-29-25(18-21)34-22-12-15-32(2)16-13-22/h3-5,8-9,11,14,17-18,22H,6-7,10,12-13,15-16H2,1-2H3,(H2,30,31,33).
What are the key properties of 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-phenylsulfanylurea?
1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-phenylsulfanylurea has a molecular weight of 488.66 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-phenylsulfanylurea is sourced from PubChem (CID 146385834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).