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

C19H21NO3S — CID 124892419

IUPACN-[(4aR,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-3-ylbenzamide
SMILESO=C(N[C@@H]1CC[C@@H]2OCCO[C@@H]2C1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C19H21NO3S/c21-19(14-3-1-13(2-4-14)15-7-10-24-12-15)20-16-5-6-17-18(11-16)23-9-8-22-17/h1-4,7,10,12,16-18H,5-6,8-9,11H2,(H,20,21)/t16-,17+,18-/m1/s1
InChIKeyQWRJOUDSMXOUMI-FGTMMUONSA-N
MW343.45 g/mol
LogP3.48
Rot. Bonds3

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

N-[(4aR,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-3-ylbenzamide (PubChem CID 124892419) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[(4aR,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-3-ylbenzamide
PubChem CID124892419
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC NameN-[(4aR,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-3-ylbenzamide
SMILESO=C(N[C@@H]1CC[C@@H]2OCCO[C@@H]2C1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C19H21NO3S/c21-19(14-3-1-13(2-4-14)15-7-10-24-12-15)20-16-5-6-17-18(11-16)23-9-8-22-17/h1-4,7,10,12,16-18H,5-6,8-9,11H2,(H,20,21)/t16-,17+,18-/m1/s1
InChIKeyQWRJOUDSMXOUMI-FGTMMUONSA-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-[(4aR,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-3-ylbenzamide with MolForge

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Related Compounds

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-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-2-ylbenzamide
CID 124892708
N-cyclopentyl-4-thiophen-3-ylbenzamide
CID 20974787
N-cyclohexyl-4-thiophen-3-ylbenzamide
CID 20974786
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-[1-(1,2,5-thiadiazol-3-yl)piperidin-4-yl]-4-thiophen-3-ylbenzamide
CID 131702121
3-amino-N-cyclopropyl-4-thiophen-3-ylbenzamide
CID 126538925
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 124761333
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
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide
CID 124892081
N-(2-cyclohexyl-2-hydroxyethyl)-4-thiophen-3-ylbenzamide
CID 91624535
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

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-3-ylbenzamide?
The IUPAC name of 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) is N-[(4aR,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[(4aR,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-3-ylbenzamide?
The canonical SMILES for N-[(4aR,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-3-ylbenzamide is O=C(N[C@@H]1CC[C@@H]2OCCO[C@@H]2C1)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of N-[(4aR,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-3-ylbenzamide?
The InChIKey is QWRJOUDSMXOUMI-FGTMMUONSA-N. The full InChI is InChI=1S/C19H21NO3S/c21-19(14-3-1-13(2-4-14)15-7-10-24-12-15)20-16-5-6-17-18(11-16)23-9-8-22-17/h1-4,7,10,12,16-18H,5-6,8-9,11H2,(H,20,21)/t16-,17+,18-/m1/s1.
What are the key properties of N-[(4aR,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-3-ylbenzamide?
N-[(4aR,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-3-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-[(4aR,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 124892419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).