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

C28H33N5O3S — CID 146385832

IUPAC1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(phenylsulfonimidoyl)urea
SMILES[H]N=S(=O)(NC(=O)Nc1c2c(cc(C)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2)c1ccccc1
InChIInChI=1S/C28H33N5O3S/c1-19-17-20-7-6-10-24(20)27(31-28(34)32-37(29,35)23-8-4-3-5-9-23)26(19)21-11-14-30-25(18-21)36-22-12-15-33(2)16-13-22/h3-5,8-9,11,14,17-18,22H,6-7,10,12-13,15-16H2,1-2H3,(H3,29,31,32,34,35)
InChIKeyXPFMOMDLVTWMOY-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.16
Rot. Bonds6

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

1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(phenylsulfonimidoyl)urea (PubChem CID 146385832) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 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-(phenylsulfonimidoyl)urea.

Molecular Properties

Compound Name1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(phenylsulfonimidoyl)urea
PubChem CID146385832
Molecular FormulaC28H33N5O3S
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC Name1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(phenylsulfonimidoyl)urea
SMILES[H]N=S(=O)(NC(=O)Nc1c2c(cc(C)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2)c1ccccc1
InChIInChI=1S/C28H33N5O3S/c1-19-17-20-7-6-10-24(20)27(31-28(34)32-37(29,35)23-8-4-3-5-9-23)26(19)21-11-14-30-25(18-21)36-22-12-15-33(2)16-13-22/h3-5,8-9,11,14,17-18,22H,6-7,10,12-13,15-16H2,1-2H3,(H3,29,31,32,34,35)
InChIKeyXPFMOMDLVTWMOY-UHFFFAOYSA-N
XLogP5.16
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-(phenylsulfonimidoyl)urea?
The IUPAC name of 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(phenylsulfonimidoyl)urea (CID 146385832) is 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(phenylsulfonimidoyl)urea.
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-(phenylsulfonimidoyl)urea?
The canonical SMILES for 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(phenylsulfonimidoyl)urea is [H]N=S(=O)(NC(=O)Nc1c2c(cc(C)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2)c1ccccc1.
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-(phenylsulfonimidoyl)urea?
The InChIKey is XPFMOMDLVTWMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-19-17-20-7-6-10-24(20)27(31-28(34)32-37(29,35)23-8-4-3-5-9-23)26(19)21-11-14-30-25(18-21)36-22-12-15-33(2)16-13-22/h3-5,8-9,11,14,17-18,22H,6-7,10,12-13,15-16H2,1-2H3,(H3,29,31,32,34,35).
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-(phenylsulfonimidoyl)urea?
1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(phenylsulfonimidoyl)urea has a molecular weight of 519.67 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-(phenylsulfonimidoyl)urea is sourced from PubChem (CID 146385832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).