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

C28H32N4O3S — CID 146380433

IUPAC1-(benzenesulfinyl)-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(=O)c3ccccc3)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2
InChIInChI=1S/C28H32N4O3S/c1-19-17-20-7-6-10-24(20)27(30-28(33)31-36(34)23-8-4-3-5-9-23)26(19)21-11-14-29-25(18-21)35-22-12-15-32(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)
InChIKeyAKAZSMFPTRVHME-UHFFFAOYSA-N
MW504.66 g/mol
LogP4.86
Rot. Bonds6

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

1-(benzenesulfinyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 146380433) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 1-(benzenesulfinyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

Compound Name1-(benzenesulfinyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
PubChem CID146380433
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name1-(benzenesulfinyl)-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(=O)c3ccccc3)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2
InChIInChI=1S/C28H32N4O3S/c1-19-17-20-7-6-10-24(20)27(30-28(33)31-36(34)23-8-4-3-5-9-23)26(19)21-11-14-29-25(18-21)35-22-12-15-32(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)
InChIKeyAKAZSMFPTRVHME-UHFFFAOYSA-N
XLogP4.86
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfinyl)-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-(benzenesulfinyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea (CID 146380433) is 1-(benzenesulfinyl)-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-(benzenesulfinyl)-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-(benzenesulfinyl)-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(=O)c3ccccc3)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2.
What is the InChIKey of 1-(benzenesulfinyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
The InChIKey is AKAZSMFPTRVHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-19-17-20-7-6-10-24(20)27(30-28(33)31-36(34)23-8-4-3-5-9-23)26(19)21-11-14-29-25(18-21)35-22-12-15-32(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-(benzenesulfinyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
1-(benzenesulfinyl)-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 504.66 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfinyl)-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 146380433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).