(5R)-3-methyl-5-[2-oxo-2-[(3S)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione

C18H20N4O3S — CID 92607674

IUPAC(5R)-3-methyl-5-[2-oxo-2-[(3S)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S[C@H](CC(=O)N2CCC[C@H](c3cc4cccnc4[nH]3)C2)C1=O
InChIInChI=1S/C18H20N4O3S/c1-21-17(24)14(26-18(21)25)9-15(23)22-7-3-5-12(10-22)13-8-11-4-2-6-19-16(11)20-13/h2,4,6,8,12,14H,3,5,7,9-10H2,1H3,(H,19,20)/t12-,14+/m0/s1
InChIKeyABRUHXVXXASBSV-GXTWGEPZSA-N
MW372.45 g/mol
LogP2.35
Rot. Bonds3

About (5R)-3-methyl-5-[2-oxo-2-[(3S)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione

(5R)-3-methyl-5-[2-oxo-2-[(3S)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 92607674) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is (5R)-3-methyl-5-[2-oxo-2-[(3S)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-methyl-5-[2-oxo-2-[(3S)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID92607674
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name(5R)-3-methyl-5-[2-oxo-2-[(3S)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S[C@H](CC(=O)N2CCC[C@H](c3cc4cccnc4[nH]3)C2)C1=O
InChIInChI=1S/C18H20N4O3S/c1-21-17(24)14(26-18(21)25)9-15(23)22-7-3-5-12(10-22)13-8-11-4-2-6-19-16(11)20-13/h2,4,6,8,12,14H,3,5,7,9-10H2,1H3,(H,19,20)/t12-,14+/m0/s1
InChIKeyABRUHXVXXASBSV-GXTWGEPZSA-N
XLogP2.35
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R)-3-methyl-5-[2-oxo-2-[(3S)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxy-1-[(3R)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]propan-1-one
CID 92610992
N,N-dimethyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxamide
CID 165433208
1-methyl-4-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110234485
pyrimidin-5-yl-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]methanone
CID 110258753
(3S)-1-methyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]thiazin-2-one
CID 95096804
(3-fluorophenyl)-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]methanone
CID 110234470
2-morpholin-4-yl-1-[3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]propan-1-one
CID 110234494
N-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxamide
CID 165433207
6-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-7H-1,7-naphthyridin-8-one
CID 92572228
6-[(3S)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-7H-1,7-naphthyridin-8-one
CID 92596179
1-[3-(1H-indol-2-yl)piperidin-1-yl]propan-1-one
CID 113088531
(1-methylpyrazol-4-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]methanone
CID 95811532

Frequently Asked Questions

What is the IUPAC name of (5R)-3-methyl-5-[2-oxo-2-[(3S)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5R)-3-methyl-5-[2-oxo-2-[(3S)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione (CID 92607674) is (5R)-3-methyl-5-[2-oxo-2-[(3S)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-methyl-5-[2-oxo-2-[(3S)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5R)-3-methyl-5-[2-oxo-2-[(3S)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione is CN1C(=O)S[C@H](CC(=O)N2CCC[C@H](c3cc4cccnc4[nH]3)C2)C1=O.
What is the InChIKey of (5R)-3-methyl-5-[2-oxo-2-[(3S)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ABRUHXVXXASBSV-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-21-17(24)14(26-18(21)25)9-15(23)22-7-3-5-12(10-22)13-8-11-4-2-6-19-16(11)20-13/h2,4,6,8,12,14H,3,5,7,9-10H2,1H3,(H,19,20)/t12-,14+/m0/s1.
What are the key properties of (5R)-3-methyl-5-[2-oxo-2-[(3S)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?
(5R)-3-methyl-5-[2-oxo-2-[(3S)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 372.45 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-methyl-5-[2-oxo-2-[(3S)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 92607674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).