2-[(3-cyano-2-pyridinyl)amino]ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C16H18N4O3S — CID 96523521

IUPAC2-[(3-cyano-2-pyridinyl)amino]ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@]12CCC(=O)N1[C@H](C(=O)OCCNc1ncccc1C#N)CS2
InChIInChI=1S/C16H18N4O3S/c1-16-5-4-13(21)20(16)12(10-24-16)15(22)23-8-7-19-14-11(9-17)3-2-6-18-14/h2-3,6,12H,4-5,7-8,10H2,1H3,(H,18,19)/t12-,16-/m0/s1
InChIKeyBQUMYMNTHFLGCQ-LRDDRELGSA-N
MW346.41 g/mol
LogP1.36
Rot. Bonds5

About 2-[(3-cyano-2-pyridinyl)amino]ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

2-[(3-cyano-2-pyridinyl)amino]ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 96523521) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[(3-cyano-2-pyridinyl)amino]ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name2-[(3-cyano-2-pyridinyl)amino]ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID96523521
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name2-[(3-cyano-2-pyridinyl)amino]ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@]12CCC(=O)N1[C@H](C(=O)OCCNc1ncccc1C#N)CS2
InChIInChI=1S/C16H18N4O3S/c1-16-5-4-13(21)20(16)12(10-24-16)15(22)23-8-7-19-14-11(9-17)3-2-6-18-14/h2-3,6,12H,4-5,7-8,10H2,1H3,(H,18,19)/t12-,16-/m0/s1
InChIKeyBQUMYMNTHFLGCQ-LRDDRELGSA-N
XLogP1.36
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3-cyano-2-pyridinyl)amino]ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate 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 2-[(3-cyano-2-pyridinyl)amino]ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of 2-[(3-cyano-2-pyridinyl)amino]ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 96523521) is 2-[(3-cyano-2-pyridinyl)amino]ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for 2-[(3-cyano-2-pyridinyl)amino]ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for 2-[(3-cyano-2-pyridinyl)amino]ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is C[C@]12CCC(=O)N1[C@H](C(=O)OCCNc1ncccc1C#N)CS2.
What is the InChIKey of 2-[(3-cyano-2-pyridinyl)amino]ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is BQUMYMNTHFLGCQ-LRDDRELGSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-16-5-4-13(21)20(16)12(10-24-16)15(22)23-8-7-19-14-11(9-17)3-2-6-18-14/h2-3,6,12H,4-5,7-8,10H2,1H3,(H,18,19)/t12-,16-/m0/s1.
What are the key properties of 2-[(3-cyano-2-pyridinyl)amino]ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
2-[(3-cyano-2-pyridinyl)amino]ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-2-pyridinyl)amino]ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 96523521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).