(5R)-2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one

C22H30N4O2S — CID 135989049

IUPAC(5R)-2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one
SMILESC[C@]1(CC2CCN(C(=O)c3ccc[nH]3)CC2)S/C(=N\C23CCC(CC2)C3)NC1=O
InChIInChI=1S/C22H30N4O2S/c1-21(13-16-6-11-26(12-7-16)18(27)17-3-2-10-23-17)19(28)24-20(29-21)25-22-8-4-15(14-22)5-9-22/h2-3,10,15-16,23H,4-9,11-14H2,1H3,(H,24,25,28)/t15?,21-,22?/m1/s1
InChIKeyRYZYKJJCWGIQFB-RITMXGJUSA-N
MW414.58 g/mol
LogP3.57
Rot. Bonds4

About (5R)-2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one

(5R)-2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one (PubChem CID 135989049) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is (5R)-2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5R)-2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one
PubChem CID135989049
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name(5R)-2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one
SMILESC[C@]1(CC2CCN(C(=O)c3ccc[nH]3)CC2)S/C(=N\C23CCC(CC2)C3)NC1=O
InChIInChI=1S/C22H30N4O2S/c1-21(13-16-6-11-26(12-7-16)18(27)17-3-2-10-23-17)19(28)24-20(29-21)25-22-8-4-15(14-22)5-9-22/h2-3,10,15-16,23H,4-9,11-14H2,1H3,(H,24,25,28)/t15?,21-,22?/m1/s1
InChIKeyRYZYKJJCWGIQFB-RITMXGJUSA-N
XLogP3.57
TPSA77.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5R)-2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (5R)-2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one (CID 135989049) is (5R)-2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5R)-2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (5R)-2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one is C[C@]1(CC2CCN(C(=O)c3ccc[nH]3)CC2)S/C(=N\C23CCC(CC2)C3)NC1=O.
What is the InChIKey of (5R)-2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one?
The InChIKey is RYZYKJJCWGIQFB-RITMXGJUSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-21(13-16-6-11-26(12-7-16)18(27)17-3-2-10-23-17)19(28)24-20(29-21)25-22-8-4-15(14-22)5-9-22/h2-3,10,15-16,23H,4-9,11-14H2,1H3,(H,24,25,28)/t15?,21-,22?/m1/s1.
What are the key properties of (5R)-2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one?
(5R)-2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one has a molecular weight of 414.58 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-[[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).