N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-2-ylbenzamide

C19H21NO3S — CID 124892708

IUPACN-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-2-ylbenzamide
SMILESO=C(N[C@@H]1CC[C@@H]2OCCO[C@H]2C1)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C19H21NO3S/c21-19(14-5-3-13(4-6-14)18-2-1-11-24-18)20-15-7-8-16-17(12-15)23-10-9-22-16/h1-6,11,15-17H,7-10,12H2,(H,20,21)/t15-,16+,17+/m1/s1
InChIKeyUYNWULFBFIUVTK-IKGGRYGDSA-N
MW343.45 g/mol
LogP3.48
Rot. Bonds3

About N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-2-ylbenzamide

N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-2-ylbenzamide (PubChem CID 124892708) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-2-ylbenzamide.

Molecular Properties

Compound NameN-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-2-ylbenzamide
PubChem CID124892708
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC NameN-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-2-ylbenzamide
SMILESO=C(N[C@@H]1CC[C@@H]2OCCO[C@H]2C1)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C19H21NO3S/c21-19(14-5-3-13(4-6-14)18-2-1-11-24-18)20-15-7-8-16-17(12-15)23-10-9-22-16/h1-6,11,15-17H,7-10,12H2,(H,20,21)/t15-,16+,17+/m1/s1
InChIKeyUYNWULFBFIUVTK-IKGGRYGDSA-N
XLogP3.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-2-ylbenzamide with MolForge

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Related Compounds

N-[(4aR,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-3-ylbenzamide
CID 124892419
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]pyridine-4-carboxamide
CID 124760013
N-cyclohexyl-4-thiophen-2-ylbenzamide
CID 4861985
N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]thiophene-3-carboxamide
CID 124843923
N-ethyl-4-[(4-thiophen-2-ylbenzoyl)amino]piperidine-1-carboxamide
CID 122557673
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide
CID 124892081
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-5-methylpyrazine-2-carboxamide
CID 124876813
4-thiophen-2-ylbenzoyl chloride
CID 158319353
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 124877875
2-cyclopropyl-1-(4-thiophen-2-ylphenyl)ethanone
CID 156849368
4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759
N-[(4aR,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 124761332

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-2-ylbenzamide?
The IUPAC name of N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-2-ylbenzamide (CID 124892708) is N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-2-ylbenzamide.
What is the SMILES notation for N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-2-ylbenzamide?
The canonical SMILES for N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-2-ylbenzamide is O=C(N[C@@H]1CC[C@@H]2OCCO[C@H]2C1)c1ccc(-c2cccs2)cc1.
What is the InChIKey of N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-2-ylbenzamide?
The InChIKey is UYNWULFBFIUVTK-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H21NO3S/c21-19(14-5-3-13(4-6-14)18-2-1-11-24-18)20-15-7-8-16-17(12-15)23-10-9-22-16/h1-6,11,15-17H,7-10,12H2,(H,20,21)/t15-,16+,17+/m1/s1.
What are the key properties of N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-2-ylbenzamide?
N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-2-ylbenzamide has a molecular weight of 343.45 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-2-ylbenzamide is sourced from PubChem (CID 124892708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).