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

C27H30N4O3S — CID 45237926

IUPAC5-[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
SMILESO=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCC(C2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1
InChIInChI=1S/C27H30N4O3S/c32-24(23-16-18-5-6-19(23)15-18)30-11-7-20(8-12-30)27(21-3-1-10-28-17-21)25(33)31(26(34)29-27)13-9-22-4-2-14-35-22/h1-6,10,14,17-20,23H,7-9,11-13,15-16H2,(H,29,34)/t18-,19+,23-,27?/m1/s1
InChIKeyOMODKVQIHYHRME-HLDBYZAYSA-N
MW490.63 g/mol
LogP3.58
Rot. Bonds6

About 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

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 (PubChem CID 45237926) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID45237926
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name5-[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
SMILESO=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCC(C2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1
InChIInChI=1S/C27H30N4O3S/c32-24(23-16-18-5-6-19(23)15-18)30-11-7-20(8-12-30)27(21-3-1-10-28-17-21)25(33)31(26(34)29-27)13-9-22-4-2-14-35-22/h1-6,10,14,17-20,23H,7-9,11-13,15-16H2,(H,29,34)/t18-,19+,23-,27?/m1/s1
InChIKeyOMODKVQIHYHRME-HLDBYZAYSA-N
XLogP3.58
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(5S)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 42277490
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
(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-(3-methylbenzoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 25292974
(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-(cyclohexanecarbonyl)piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 25306030
(5R)-5-[1-[(2S)-1-methylpiperidine-2-carbonyl]piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 98570664
(5R)-5-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 42472790
5-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 45226771

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCC(C2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1.
What is the InChIKey of 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?
The InChIKey is OMODKVQIHYHRME-HLDBYZAYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c32-24(23-16-18-5-6-19(23)15-18)30-11-7-20(8-12-30)27(21-3-1-10-28-17-21)25(33)31(26(34)29-27)13-9-22-4-2-14-35-22/h1-6,10,14,17-20,23H,7-9,11-13,15-16H2,(H,29,34)/t18-,19+,23-,27?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 490.63 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45237926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).