N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide

C26H31N3O3S2 — CID 43837575

IUPACN-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
SMILESCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H31N3O3S2/c1-2-25(30)27-26-29(23-17-34(31,32)18-24(23)33-26)22-10-8-21(9-11-22)28-14-12-20(13-15-28)16-19-6-4-3-5-7-19/h3-11,20,23-24H,2,12-18H2,1H3/b27-26-
InChIKeyRLGIUQRNVNCZEX-RQZHXJHFSA-N
MW497.69 g/mol
LogP4.16
Rot. Bonds5

About N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide

N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide (PubChem CID 43837575) has the molecular formula C26H31N3O3S2 and a molecular weight of 497.69 g/mol. Its IUPAC name is N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide.

Molecular Properties

Compound NameN-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
PubChem CID43837575
Molecular FormulaC26H31N3O3S2
Molecular Weight497.69 g/mol
Exact Mass497.18
IUPAC NameN-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
SMILESCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H31N3O3S2/c1-2-25(30)27-26-29(23-17-34(31,32)18-24(23)33-26)22-10-8-21(9-11-22)28-14-12-20(13-15-28)16-19-6-4-3-5-7-19/h3-11,20,23-24H,2,12-18H2,1H3/b27-26-
InChIKeyRLGIUQRNVNCZEX-RQZHXJHFSA-N
XLogP4.16
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.69
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide 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

N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 43837570
N-[(3aR,6aS)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 98190620
N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 43837569
N-[(3aR,6aR)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 39735491
N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 43837577
(2S)-N-[(3aR,6aS)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 124764734
N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 43837561
N-[(3aR,6aR)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 98190622
N-[(3aS,6aR)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7720499
N-[(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 7640048
N-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 4909071
N-[(3aS,6aS)-3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7596743

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
The IUPAC name of N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide (CID 43837575) is N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide.
What is the SMILES notation for N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
The canonical SMILES for N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide is CCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
The InChIKey is RLGIUQRNVNCZEX-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H31N3O3S2/c1-2-25(30)27-26-29(23-17-34(31,32)18-24(23)33-26)22-10-8-21(9-11-22)28-14-12-20(13-15-28)16-19-6-4-3-5-7-19/h3-11,20,23-24H,2,12-18H2,1H3/b27-26-.
What are the key properties of N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide has a molecular weight of 497.69 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide is sourced from PubChem (CID 43837575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).