(5S)-5-methyl-5-[[4-[4-(pyridin-4-ylmethyl)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione

C22H26N4O5S — CID 73347569

IUPAC(5S)-5-methyl-5-[[4-[4-(pyridin-4-ylmethyl)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
SMILESC[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(Cc4ccncc4)cc3)CC2)NC(=O)NC1=O
InChIInChI=1S/C22H26N4O5S/c1-22(20(27)24-21(28)25-22)15-32(29,30)26-12-8-19(9-13-26)31-18-4-2-16(3-5-18)14-17-6-10-23-11-7-17/h2-7,10-11,19H,8-9,12-15H2,1H3,(H2,24,25,27,28)/t22-/m1/s1
InChIKeyZTYORZXGFQCDTH-JOCHJYFZSA-N
MW458.54 g/mol
LogP1.44
Rot. Bonds7

About (5S)-5-methyl-5-[[4-[4-(pyridin-4-ylmethyl)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione

(5S)-5-methyl-5-[[4-[4-(pyridin-4-ylmethyl)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (PubChem CID 73347569) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is (5S)-5-methyl-5-[[4-[4-(pyridin-4-ylmethyl)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-5-[[4-[4-(pyridin-4-ylmethyl)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
PubChem CID73347569
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name(5S)-5-methyl-5-[[4-[4-(pyridin-4-ylmethyl)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
SMILESC[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(Cc4ccncc4)cc3)CC2)NC(=O)NC1=O
InChIInChI=1S/C22H26N4O5S/c1-22(20(27)24-21(28)25-22)15-32(29,30)26-12-8-19(9-13-26)31-18-4-2-16(3-5-18)14-17-6-10-23-11-7-17/h2-7,10-11,19H,8-9,12-15H2,1H3,(H2,24,25,27,28)/t22-/m1/s1
InChIKeyZTYORZXGFQCDTH-JOCHJYFZSA-N
XLogP1.44
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-5-[[4-[4-(pyridin-4-ylmethyl)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-methyl-5-[[4-[4-(pyridin-4-ylmethyl)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (CID 73347569) is (5S)-5-methyl-5-[[4-[4-(pyridin-4-ylmethyl)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-methyl-5-[[4-[4-(pyridin-4-ylmethyl)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-methyl-5-[[4-[4-(pyridin-4-ylmethyl)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(Cc4ccncc4)cc3)CC2)NC(=O)NC1=O.
What is the InChIKey of (5S)-5-methyl-5-[[4-[4-(pyridin-4-ylmethyl)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The InChIKey is ZTYORZXGFQCDTH-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-22(20(27)24-21(28)25-22)15-32(29,30)26-12-8-19(9-13-26)31-18-4-2-16(3-5-18)14-17-6-10-23-11-7-17/h2-7,10-11,19H,8-9,12-15H2,1H3,(H2,24,25,27,28)/t22-/m1/s1.
What are the key properties of (5S)-5-methyl-5-[[4-[4-(pyridin-4-ylmethyl)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
(5S)-5-methyl-5-[[4-[4-(pyridin-4-ylmethyl)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione has a molecular weight of 458.54 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-[[4-[4-(pyridin-4-ylmethyl)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 73347569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).