(5R)-5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione

C18H18N4O4S2 — CID 136682538

IUPAC(5R)-5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)[C@@H](CC(=O)N2CCC(c3nc(-c4ccsc4)cc(=O)[nH]3)CC2)S1
InChIInChI=1S/C18H18N4O4S2/c23-14-7-12(11-3-6-27-9-11)19-16(20-14)10-1-4-22(5-2-10)15(24)8-13-17(25)21-18(26)28-13/h3,6-7,9-10,13H,1-2,4-5,8H2,(H,19,20,23)(H,21,25,26)/t13-/m1/s1
InChIKeyFFIGDQPJAHLHCO-CYBMUJFWSA-N
MW418.50 g/mol
LogP1.95
Rot. Bonds4

About (5R)-5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione

(5R)-5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 136682538) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (5R)-5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID136682538
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Name(5R)-5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)[C@@H](CC(=O)N2CCC(c3nc(-c4ccsc4)cc(=O)[nH]3)CC2)S1
InChIInChI=1S/C18H18N4O4S2/c23-14-7-12(11-3-6-27-9-11)19-16(20-14)10-1-4-22(5-2-10)15(24)8-13-17(25)21-18(26)28-13/h3,6-7,9-10,13H,1-2,4-5,8H2,(H,19,20,23)(H,21,25,26)/t13-/m1/s1
InChIKeyFFIGDQPJAHLHCO-CYBMUJFWSA-N
XLogP1.95
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R)-5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 136881648
1,3-dimethyl-6-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
CID 136763970
2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136850277
4-thiophen-3-yl-2-[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136850627
2-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136735792
2-[(3R)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963244
2-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136735444
2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136681404
2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136816477
2-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136681468
4-thiophen-3-yl-2-[(2R)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-2-yl]-1H-pyrimidin-6-one
CID 135963789
2-[(2S)-1-(3-phenylpropanoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963175

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione (CID 136682538) is (5R)-5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)[C@@H](CC(=O)N2CCC(c3nc(-c4ccsc4)cc(=O)[nH]3)CC2)S1.
What is the InChIKey of (5R)-5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is FFIGDQPJAHLHCO-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c23-14-7-12(11-3-6-27-9-11)19-16(20-14)10-1-4-22(5-2-10)15(24)8-13-17(25)21-18(26)28-13/h3,6-7,9-10,13H,1-2,4-5,8H2,(H,19,20,23)(H,21,25,26)/t13-/m1/s1.
What are the key properties of (5R)-5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?
(5R)-5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 418.50 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 136682538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).