N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

C16H21NO5S — CID 91765978

IUPACN-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
SMILESO=C(N[C@@H]1COCC[C@@H]1OCC1CC1)c1scc2c1OCCO2
InChIInChI=1S/C16H21NO5S/c18-16(15-14-13(9-23-15)20-5-6-21-14)17-11-8-19-4-3-12(11)22-7-10-1-2-10/h9-12H,1-8H2,(H,17,18)/t11-,12+/m1/s1
InChIKeyPBHIAEGHTLGXGR-NEPJUHHUSA-N
MW339.41 g/mol
LogP1.83
Rot. Bonds5

About N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (PubChem CID 91765978) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
PubChem CID91765978
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC NameN-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
SMILESO=C(N[C@@H]1COCC[C@@H]1OCC1CC1)c1scc2c1OCCO2
InChIInChI=1S/C16H21NO5S/c18-16(15-14-13(9-23-15)20-5-6-21-14)17-11-8-19-4-3-12(11)22-7-10-1-2-10/h9-12H,1-8H2,(H,17,18)/t11-,12+/m1/s1
InChIKeyPBHIAEGHTLGXGR-NEPJUHHUSA-N
XLogP1.83
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
CID 91786689
N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-4-propylthiadiazole-5-carboxamide
CID 91789321
N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
CID 134713829
N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-1,3-oxazole-5-carboxamide
CID 91790782
N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-5-methylpyrazine-2-carboxamide
CID 91774068
N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 91763710
N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-4-propylpyrimidine-5-carboxamide
CID 91786638
N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-4-naphthalen-1-yl-4-oxobutanamide
CID 91785665
2-amino-N-[(3R,4S)-4-(cyclobutylmethoxy)oxan-3-yl]-6-methylpyrimidine-4-carboxamide
CID 91790443
2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid
CID 91776873
7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 133268819
N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
CID 56758862

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The IUPAC name of N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (CID 91765978) is N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide is O=C(N[C@@H]1COCC[C@@H]1OCC1CC1)c1scc2c1OCCO2.
What is the InChIKey of N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The InChIKey is PBHIAEGHTLGXGR-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H21NO5S/c18-16(15-14-13(9-23-15)20-5-6-21-14)17-11-8-19-4-3-12(11)22-7-10-1-2-10/h9-12H,1-8H2,(H,17,18)/t11-,12+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide has a molecular weight of 339.41 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide is sourced from PubChem (CID 91765978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).