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

C29H41N5O3S — CID 153403878

IUPAC1-(1-ethylpiperidin-4-yl)sulfinyl-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
SMILESCCN1CCC(S(=O)NC(=O)Nc2c3c(cc(C)c2-c2ccnc(OC4CCN(C)CC4)c2)CCC3)CC1
InChIInChI=1S/C29H41N5O3S/c1-4-34-16-11-24(12-17-34)38(36)32-29(35)31-28-25-7-5-6-21(25)18-20(2)27(28)22-8-13-30-26(19-22)37-23-9-14-33(3)15-10-23/h8,13,18-19,23-24H,4-7,9-12,14-17H2,1-3H3,(H2,31,32,35)
InChIKeySHSRIDONHBAKIE-UHFFFAOYSA-N
MW539.75 g/mol
LogP4.29
Rot. Bonds7

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

1-(1-ethylpiperidin-4-yl)sulfinyl-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 153403878) has the molecular formula C29H41N5O3S and a molecular weight of 539.75 g/mol. Its IUPAC name is 1-(1-ethylpiperidin-4-yl)sulfinyl-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

Compound Name1-(1-ethylpiperidin-4-yl)sulfinyl-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
PubChem CID153403878
Molecular FormulaC29H41N5O3S
Molecular Weight539.75 g/mol
Exact Mass539.29
IUPAC Name1-(1-ethylpiperidin-4-yl)sulfinyl-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
SMILESCCN1CCC(S(=O)NC(=O)Nc2c3c(cc(C)c2-c2ccnc(OC4CCN(C)CC4)c2)CCC3)CC1
InChIInChI=1S/C29H41N5O3S/c1-4-34-16-11-24(12-17-34)38(36)32-29(35)31-28-25-7-5-6-21(25)18-20(2)27(28)22-8-13-30-26(19-22)37-23-9-14-33(3)15-10-23/h8,13,18-19,23-24H,4-7,9-12,14-17H2,1-3H3,(H2,31,32,35)
InChIKeySHSRIDONHBAKIE-UHFFFAOYSA-N
XLogP4.29
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.75
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpiperidin-4-yl)sulfinyl-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-(1-ethylpiperidin-4-yl)sulfinyl-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea (CID 153403878) is 1-(1-ethylpiperidin-4-yl)sulfinyl-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-(1-ethylpiperidin-4-yl)sulfinyl-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-(1-ethylpiperidin-4-yl)sulfinyl-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea is CCN1CCC(S(=O)NC(=O)Nc2c3c(cc(C)c2-c2ccnc(OC4CCN(C)CC4)c2)CCC3)CC1.
What is the InChIKey of 1-(1-ethylpiperidin-4-yl)sulfinyl-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
The InChIKey is SHSRIDONHBAKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O3S/c1-4-34-16-11-24(12-17-34)38(36)32-29(35)31-28-25-7-5-6-21(25)18-20(2)27(28)22-8-13-30-26(19-22)37-23-9-14-33(3)15-10-23/h8,13,18-19,23-24H,4-7,9-12,14-17H2,1-3H3,(H2,31,32,35).
What are the key properties of 1-(1-ethylpiperidin-4-yl)sulfinyl-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
1-(1-ethylpiperidin-4-yl)sulfinyl-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 539.75 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpiperidin-4-yl)sulfinyl-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 153403878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).