N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-ylpropanamide

C15H21NO3S — CID 91784616

IUPACN-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-ylpropanamide
SMILESCOC[C@@H]1[C@@H](NC(=O)CCc2ccsc2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C15H21NO3S/c1-18-8-12-14(11-4-6-19-15(11)12)16-13(17)3-2-10-5-7-20-9-10/h5,7,9,11-12,14-15H,2-4,6,8H2,1H3,(H,16,17)/t11-,12+,14-,15-/m0/s1
InChIKeyUMTYBXQRGHUWSQ-NEBZKDRISA-N
MW295.40 g/mol
LogP1.85
Rot. Bonds6

About N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-ylpropanamide

N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-ylpropanamide (PubChem CID 91784616) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-ylpropanamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-ylpropanamide
PubChem CID91784616
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameN-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-ylpropanamide
SMILESCOC[C@@H]1[C@@H](NC(=O)CCc2ccsc2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C15H21NO3S/c1-18-8-12-14(11-4-6-19-15(11)12)16-13(17)3-2-10-5-7-20-9-10/h5,7,9,11-12,14-15H,2-4,6,8H2,1H3,(H,16,17)/t11-,12+,14-,15-/m0/s1
InChIKeyUMTYBXQRGHUWSQ-NEBZKDRISA-N
XLogP1.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-4-oxobutanoic acid
CID 133268560
N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 133267421
N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 91767534
3-(benzenesulfonyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide
CID 133265760
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91792169
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
CID 91772319
5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide
CID 91759619
2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91771862
4-(3-hydroxy-3-methylbutyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91775495
N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 133266739
N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-thiophen-3-ylacetamide
CID 91781950
N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(tetrazol-1-yl)butanamide
CID 133265667

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-ylpropanamide?
The IUPAC name of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-ylpropanamide (CID 91784616) is N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-ylpropanamide.
What is the SMILES notation for N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-ylpropanamide?
The canonical SMILES for N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-ylpropanamide is COC[C@@H]1[C@@H](NC(=O)CCc2ccsc2)[C@@H]2CCO[C@H]12.
What is the InChIKey of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-ylpropanamide?
The InChIKey is UMTYBXQRGHUWSQ-NEBZKDRISA-N. The full InChI is InChI=1S/C15H21NO3S/c1-18-8-12-14(11-4-6-19-15(11)12)16-13(17)3-2-10-5-7-20-9-10/h5,7,9,11-12,14-15H,2-4,6,8H2,1H3,(H,16,17)/t11-,12+,14-,15-/m0/s1.
What are the key properties of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-ylpropanamide?
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-ylpropanamide has a molecular weight of 295.40 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-thiophen-3-ylpropanamide is sourced from PubChem (CID 91784616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).