(5S)-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione

C27H28N4O3S — CID 25292974

IUPAC(5S)-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
SMILESCc1cccc(C(=O)N2CCC([C@@]3(c4cccnc4)NC(=O)N(CCc4cccs4)C3=O)CC2)c1
InChIInChI=1S/C27H28N4O3S/c1-19-5-2-6-20(17-19)24(32)30-13-9-21(10-14-30)27(22-7-3-12-28-18-22)25(33)31(26(34)29-27)15-11-23-8-4-16-35-23/h2-8,12,16-18,21H,9-11,13-15H2,1H3,(H,29,34)/t27-/m0/s1
InChIKeyNGMJQUPZEGRATN-MHZLTWQESA-N
MW488.61 g/mol
LogP3.99
Rot. Bonds6

About (5S)-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione

(5S)-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione (PubChem CID 25292974) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is (5S)-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
PubChem CID25292974
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name(5S)-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
SMILESCc1cccc(C(=O)N2CCC([C@@]3(c4cccnc4)NC(=O)N(CCc4cccs4)C3=O)CC2)c1
InChIInChI=1S/C27H28N4O3S/c1-19-5-2-6-20(17-19)24(32)30-13-9-21(10-14-30)27(22-7-3-12-28-18-22)25(33)31(26(34)29-27)15-11-23-8-4-16-35-23/h2-8,12,16-18,21H,9-11,13-15H2,1H3,(H,29,34)/t27-/m0/s1
InChIKeyNGMJQUPZEGRATN-MHZLTWQESA-N
XLogP3.99
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 26363027
(5S)-5-[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 42432053
(5S)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 42277490
(5S)-5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 42372755
(5S)-5-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 25294251
(5R)-5-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 42479904
5-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 45237926
5-pyridin-3-yl-5-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 45172801
5-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 45226771
5-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-pyridin-3-ylimidazolidine-2,4-dione
CID 45170309
(5R)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 42276807
(5R)-5-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 42472790

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione (CID 25292974) is (5S)-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione is Cc1cccc(C(=O)N2CCC([C@@]3(c4cccnc4)NC(=O)N(CCc4cccs4)C3=O)CC2)c1.
What is the InChIKey of (5S)-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione?
The InChIKey is NGMJQUPZEGRATN-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-19-5-2-6-20(17-19)24(32)30-13-9-21(10-14-30)27(22-7-3-12-28-18-22)25(33)31(26(34)29-27)15-11-23-8-4-16-35-23/h2-8,12,16-18,21H,9-11,13-15H2,1H3,(H,29,34)/t27-/m0/s1.
What are the key properties of (5S)-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione?
(5S)-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione has a molecular weight of 488.61 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 25292974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).