(5S)-5-methyl-5-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

C24H27N5O2S — CID 42372566

IUPAC(5S)-5-methyl-5-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
SMILESCc1nc2ccccc2nc1CN1CCC([C@]2(C)NC(=O)N(Cc3ccsc3)C2=O)CC1
InChIInChI=1S/C24H27N5O2S/c1-16-21(26-20-6-4-3-5-19(20)25-16)14-28-10-7-18(8-11-28)24(2)22(30)29(23(31)27-24)13-17-9-12-32-15-17/h3-6,9,12,15,18H,7-8,10-11,13-14H2,1-2H3,(H,27,31)/t24-/m0/s1
InChIKeyJIQDRZLRQZCPDR-DEOSSOPVSA-N
MW449.58 g/mol
LogP3.72
Rot. Bonds5

About (5S)-5-methyl-5-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

(5S)-5-methyl-5-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione (PubChem CID 42372566) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is (5S)-5-methyl-5-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-5-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
PubChem CID42372566
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name(5S)-5-methyl-5-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
SMILESCc1nc2ccccc2nc1CN1CCC([C@]2(C)NC(=O)N(Cc3ccsc3)C2=O)CC1
InChIInChI=1S/C24H27N5O2S/c1-16-21(26-20-6-4-3-5-19(20)25-16)14-28-10-7-18(8-11-28)24(2)22(30)29(23(31)27-24)13-17-9-12-32-15-17/h3-6,9,12,15,18H,7-8,10-11,13-14H2,1-2H3,(H,27,31)/t24-/m0/s1
InChIKeyJIQDRZLRQZCPDR-DEOSSOPVSA-N
XLogP3.72
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
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-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-methyl-5-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione (CID 42372566) is (5S)-5-methyl-5-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-methyl-5-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-methyl-5-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione is Cc1nc2ccccc2nc1CN1CCC([C@]2(C)NC(=O)N(Cc3ccsc3)C2=O)CC1.
What is the InChIKey of (5S)-5-methyl-5-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione?
The InChIKey is JIQDRZLRQZCPDR-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-16-21(26-20-6-4-3-5-19(20)25-16)14-28-10-7-18(8-11-28)24(2)22(30)29(23(31)27-24)13-17-9-12-32-15-17/h3-6,9,12,15,18H,7-8,10-11,13-14H2,1-2H3,(H,27,31)/t24-/m0/s1.
What are the key properties of (5S)-5-methyl-5-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione?
(5S)-5-methyl-5-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione has a molecular weight of 449.58 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 42372566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).