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

C28H32N4O4S — CID 146388408

IUPAC1-[5-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
SMILESCS(=O)(=O)NC(=O)Nc1c(-c2ccnc(OC3CCN(Cc4ccccc4)CC3)c2)ccc2c1CCC2
InChIInChI=1S/C28H32N4O4S/c1-37(34,35)31-28(33)30-27-24-9-5-8-21(24)10-11-25(27)22-12-15-29-26(18-22)36-23-13-16-32(17-14-23)19-20-6-3-2-4-7-20/h2-4,6-7,10-12,15,18,23H,5,8-9,13-14,16-17,19H2,1H3,(H2,30,31,33)
InChIKeyIGXDZKDVQUIADY-UHFFFAOYSA-N
MW520.66 g/mol
LogP4.36
Rot. Bonds7

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

1-[5-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea (PubChem CID 146388408) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is 1-[5-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea.

Molecular Properties

Compound Name1-[5-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
PubChem CID146388408
Molecular FormulaC28H32N4O4S
Molecular Weight520.66 g/mol
Exact Mass520.21
IUPAC Name1-[5-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
SMILESCS(=O)(=O)NC(=O)Nc1c(-c2ccnc(OC3CCN(Cc4ccccc4)CC3)c2)ccc2c1CCC2
InChIInChI=1S/C28H32N4O4S/c1-37(34,35)31-28(33)30-27-24-9-5-8-21(24)10-11-25(27)22-12-15-29-26(18-22)36-23-13-16-32(17-14-23)19-20-6-3-2-4-7-20/h2-4,6-7,10-12,15,18,23H,5,8-9,13-14,16-17,19H2,1H3,(H2,30,31,33)
InChIKeyIGXDZKDVQUIADY-UHFFFAOYSA-N
XLogP4.36
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea?
The IUPAC name of 1-[5-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea (CID 146388408) is 1-[5-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea.
What is the SMILES notation for 1-[5-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea?
The canonical SMILES for 1-[5-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea is CS(=O)(=O)NC(=O)Nc1c(-c2ccnc(OC3CCN(Cc4ccccc4)CC3)c2)ccc2c1CCC2.
What is the InChIKey of 1-[5-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea?
The InChIKey is IGXDZKDVQUIADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-37(34,35)31-28(33)30-27-24-9-5-8-21(24)10-11-25(27)22-12-15-29-26(18-22)36-23-13-16-32(17-14-23)19-20-6-3-2-4-7-20/h2-4,6-7,10-12,15,18,23H,5,8-9,13-14,16-17,19H2,1H3,(H2,30,31,33).
What are the key properties of 1-[5-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea?
1-[5-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea has a molecular weight of 520.66 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea is sourced from PubChem (CID 146388408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).