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

C13H17NO3S — CID 124843923

IUPACN-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]thiophene-3-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H]2OCCO[C@H]2C1)c1ccsc1
InChIInChI=1S/C13H17NO3S/c15-13(9-3-6-18-8-9)14-10-1-2-11-12(7-10)17-5-4-16-11/h3,6,8,10-12H,1-2,4-5,7H2,(H,14,15)/t10-,11+,12+/m1/s1
InChIKeyFKKGBQPRQMIDAV-WOPDTQHZSA-N
MW267.35 g/mol
LogP1.81
Rot. Bonds2

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

N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]thiophene-3-carboxamide (PubChem CID 124843923) has the molecular formula C13H17NO3S and a molecular weight of 267.35 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]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]thiophene-3-carboxamide
PubChem CID124843923
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC NameN-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]thiophene-3-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H]2OCCO[C@H]2C1)c1ccsc1
InChIInChI=1S/C13H17NO3S/c15-13(9-3-6-18-8-9)14-10-1-2-11-12(7-10)17-5-4-16-11/h3,6,8,10-12H,1-2,4-5,7H2,(H,14,15)/t10-,11+,12+/m1/s1
InChIKeyFKKGBQPRQMIDAV-WOPDTQHZSA-N
XLogP1.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.81
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]thiophene-3-carboxamide 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-[(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-(3-aminocyclobutyl)thiophene-3-carboxamide
CID 43594920
N-(azetidin-3-yl)thiophene-3-carboxamide
CID 66187231
N-[3-(hydroxymethyl)cyclobutyl]thiophene-3-carboxamide
CID 164653916
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide
CID 124892081
N-[(3S,4R)-4-(thiophene-3-carbonylamino)oxolan-3-yl]thiophene-3-carboxamide
CID 138021648
N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 71645364
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
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]-1-methyl-6-oxopyridazine-3-carboxamide
CID 124761333

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]thiophene-3-carboxamide?
The IUPAC name of N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]thiophene-3-carboxamide (CID 124843923) is N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]thiophene-3-carboxamide.
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]thiophene-3-carboxamide?
The canonical SMILES for N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]thiophene-3-carboxamide is O=C(N[C@@H]1CC[C@@H]2OCCO[C@H]2C1)c1ccsc1.
What is the InChIKey of N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]thiophene-3-carboxamide?
The InChIKey is FKKGBQPRQMIDAV-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H17NO3S/c15-13(9-3-6-18-8-9)14-10-1-2-11-12(7-10)17-5-4-16-11/h3,6,8,10-12H,1-2,4-5,7H2,(H,14,15)/t10-,11+,12+/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]thiophene-3-carboxamide?
N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]thiophene-3-carboxamide has a molecular weight of 267.35 g/mol, XLogP of 1.81, 2 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]thiophene-3-carboxamide is sourced from PubChem (CID 124843923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).