N-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide

C20H24N2O5S2 — CID 41075242

IUPACN-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
SMILESO=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N2O5S2/c23-19(8-5-13-3-1-2-4-13)21-20-22(15-10-29(24,25)11-18(15)28-20)14-6-7-16-17(9-14)27-12-26-16/h6-7,9,13,15,18H,1-5,8,10-12H2/b21-20-/t15-,18+/m1/s1
InChIKeyVGBGGHOZOIXJBL-LFKKDODXSA-N
MW436.56 g/mol
LogP2.99
Rot. Bonds4

About N-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide

N-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide (PubChem CID 41075242) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide.

Molecular Properties

Compound NameN-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
PubChem CID41075242
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC NameN-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
SMILESO=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N2O5S2/c23-19(8-5-13-3-1-2-4-13)21-20-22(15-10-29(24,25)11-18(15)28-20)14-6-7-16-17(9-14)27-12-26-16/h6-7,9,13,15,18H,1-5,8,10-12H2/b21-20-/t15-,18+/m1/s1
InChIKeyVGBGGHOZOIXJBL-LFKKDODXSA-N
XLogP2.99
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 4904572
3-cyclopentyl-N-[3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 43837882
N-[(3aR,6aR)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39882829
3-cyclopentyl-N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)propanamide
CID 4906323
N-[3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 43837611
N-[(3aR,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39882439
N-[(3aS,6aS)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39879983
N-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
CID 39741637
N-[(3aS,6aR)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39740028
N-[(3aR,6aR)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39882902
N-[(3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39735881
4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 4890526

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide?
The IUPAC name of N-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide (CID 41075242) is N-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide.
What is the SMILES notation for N-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide?
The canonical SMILES for N-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide is O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide?
The InChIKey is VGBGGHOZOIXJBL-LFKKDODXSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c23-19(8-5-13-3-1-2-4-13)21-20-22(15-10-29(24,25)11-18(15)28-20)14-6-7-16-17(9-14)27-12-26-16/h6-7,9,13,15,18H,1-5,8,10-12H2/b21-20-/t15-,18+/m1/s1.
What are the key properties of N-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide?
N-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide has a molecular weight of 436.56 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide is sourced from PubChem (CID 41075242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).