N-[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide

C15H19N3O3S2 — CID 51860817

IUPACN-[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide
SMILESN#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C15H19N3O3S2/c16-4-3-14(19)17-15-18(11-6-9-1-2-10(11)5-9)12-7-23(20,21)8-13(12)22-15/h9-13H,1-3,5-8H2/b17-15-/t9-,10+,11+,12-,13+/m1/s1
InChIKeyINKMQMNENJIZJV-BIQHPHKRSA-N
MW353.47 g/mol
LogP1.19
Rot. Bonds2

About N-[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide

N-[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide (PubChem CID 51860817) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide
PubChem CID51860817
Molecular FormulaC15H19N3O3S2
Molecular Weight353.47 g/mol
Exact Mass353.09
IUPAC NameN-[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide
SMILESN#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C15H19N3O3S2/c16-4-3-14(19)17-15-18(11-6-9-1-2-10(11)5-9)12-7-23(20,21)8-13(12)22-15/h9-13H,1-3,5-8H2/b17-15-/t9-,10+,11+,12-,13+/m1/s1
InChIKeyINKMQMNENJIZJV-BIQHPHKRSA-N
XLogP1.19
TPSA90.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide with MolForge

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Related Compounds

5-[[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 51860810
N-[(3aS,6aS)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 98191215
N-[(3aR,6aS)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 98191179
N-[(3aR,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 124764833
N-[(3aR,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 124833347
N-[(3aS,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 124764804
N-[(3aR,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 124764806
tert-butyl N-[2-[[(3aR,6aS)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate
CID 98191237
N-[(3aR,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 124832612
N-[(3aS,6aR)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide
CID 39740788
2-cyano-N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 4906799
N-[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide
CID 39878830

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide?
The IUPAC name of N-[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide (CID 51860817) is N-[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide.
What is the SMILES notation for N-[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide?
The canonical SMILES for N-[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide is N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of N-[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide?
The InChIKey is INKMQMNENJIZJV-BIQHPHKRSA-N. The full InChI is InChI=1S/C15H19N3O3S2/c16-4-3-14(19)17-15-18(11-6-9-1-2-10(11)5-9)12-7-23(20,21)8-13(12)22-15/h9-13H,1-3,5-8H2/b17-15-/t9-,10+,11+,12-,13+/m1/s1.
What are the key properties of N-[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide?
N-[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide has a molecular weight of 353.47 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 51860817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).