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

C27H32N4O3S — CID 42484741

IUPAC(5S)-5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
SMILESO=C(CC1=CCCCC1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1
InChIInChI=1S/C27H32N4O3S/c32-24(19-20-7-2-1-3-8-20)30-15-11-21(12-16-30)27(23-10-4-5-14-28-23)25(33)31(26(34)29-27)17-13-22-9-6-18-35-22/h4-7,9-10,14,18,21H,1-3,8,11-13,15-17,19H2,(H,29,34)/t27-/m0/s1
InChIKeyMKKBASUYJXJMQV-MHZLTWQESA-N
MW492.65 g/mol
LogP4.26
Rot. Bonds7

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

(5S)-5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione (PubChem CID 42484741) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is (5S)-5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
PubChem CID42484741
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name(5S)-5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
SMILESO=C(CC1=CCCCC1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1
InChIInChI=1S/C27H32N4O3S/c32-24(19-20-7-2-1-3-8-20)30-15-11-21(12-16-30)27(23-10-4-5-14-28-23)25(33)31(26(34)29-27)17-13-22-9-6-18-35-22/h4-7,9-10,14,18,21H,1-3,8,11-13,15-17,19H2,(H,29,34)/t27-/m0/s1
InChIKeyMKKBASUYJXJMQV-MHZLTWQESA-N
XLogP4.26
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.26
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

(5R)-5-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 42472790
(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
5-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 45226771
(5R)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 42276807
3-(oxolan-2-ylmethyl)-5-pyridin-2-yl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45197451
(5R)-5-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 42433066
(5R)-5-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 42277499
5-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 45247531
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-(2-cyclopentylacetyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 42372755
(5R)-5-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-5-pyridin-3-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 42479904

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione (CID 42484741) is (5S)-5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione is O=C(CC1=CCCCC1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1.
What is the InChIKey of (5S)-5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione?
The InChIKey is MKKBASUYJXJMQV-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32N4O3S/c32-24(19-20-7-2-1-3-8-20)30-15-11-21(12-16-30)27(23-10-4-5-14-28-23)25(33)31(26(34)29-27)17-13-22-9-6-18-35-22/h4-7,9-10,14,18,21H,1-3,8,11-13,15-17,19H2,(H,29,34)/t27-/m0/s1.
What are the key properties of (5S)-5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione?
(5S)-5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione has a molecular weight of 492.65 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-5-pyridin-2-yl-3-(2-thiophen-2-ylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 42484741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).