N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(benzotriazol-2-yl)acetamide

C16H19N5O3 — CID 133267427

IUPACN-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(benzotriazol-2-yl)acetamide
SMILESCC(=O)N[C@H]1[C@H](NC(=O)Cn2nc3ccccc3n2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C16H19N5O3/c1-9(22)17-15-14(10-6-7-24-16(10)15)18-13(23)8-21-19-11-4-2-3-5-12(11)20-21/h2-5,10,14-16H,6-8H2,1H3,(H,17,22)(H,18,23)/t10-,14+,15-,16-/m0/s1
InChIKeyOQMVOQLTYGEKJA-YVFQKMDQSA-N
MW329.36 g/mol
LogP-0.16
Rot. Bonds4

About N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(benzotriazol-2-yl)acetamide

N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(benzotriazol-2-yl)acetamide (PubChem CID 133267427) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(benzotriazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(benzotriazol-2-yl)acetamide
PubChem CID133267427
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC NameN-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(benzotriazol-2-yl)acetamide
SMILESCC(=O)N[C@H]1[C@H](NC(=O)Cn2nc3ccccc3n2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C16H19N5O3/c1-9(22)17-15-14(10-6-7-24-16(10)15)18-13(23)8-21-19-11-4-2-3-5-12(11)20-21/h2-5,10,14-16H,6-8H2,1H3,(H,17,22)(H,18,23)/t10-,14+,15-,16-/m0/s1
InChIKeyOQMVOQLTYGEKJA-YVFQKMDQSA-N
XLogP-0.16
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzotriazol-2-yl)-N-(2-oxabicyclo[3.2.0]heptan-6-yl)acetamide
CID 156608498
N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-thiophen-2-ylacetamide
CID 91766795
N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-phenylmethoxyacetamide
CID 91765094
N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-4-oxo-3H-phthalazine-1-carboxamide
CID 133266590
2-(2-cyclopropylbenzimidazol-1-yl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 133268279
N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 91779867
N-[(1R,5R,6S,7R)-6-[[(E)-2-phenylethenyl]sulfonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]acetamide
CID 91775079
N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(benzotriazol-2-yl)acetamide
CID 138382048
N-[(1S,5S,6R,7S)-6-[(3-fluoro-4-pyridinyl)amino]-2-oxabicyclo[3.2.0]heptan-7-yl]acetamide
CID 133260494
N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 91764327
N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-8-chloro-2-methylquinoline-4-carboxamide
CID 91782509
N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(4,5-dimethylimidazol-1-yl)acetamide
CID 91787263

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(benzotriazol-2-yl)acetamide?
The IUPAC name of N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(benzotriazol-2-yl)acetamide (CID 133267427) is N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(benzotriazol-2-yl)acetamide.
What is the SMILES notation for N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(benzotriazol-2-yl)acetamide?
The canonical SMILES for N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(benzotriazol-2-yl)acetamide is CC(=O)N[C@H]1[C@H](NC(=O)Cn2nc3ccccc3n2)[C@@H]2CCO[C@@H]21.
What is the InChIKey of N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(benzotriazol-2-yl)acetamide?
The InChIKey is OQMVOQLTYGEKJA-YVFQKMDQSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-9(22)17-15-14(10-6-7-24-16(10)15)18-13(23)8-21-19-11-4-2-3-5-12(11)20-21/h2-5,10,14-16H,6-8H2,1H3,(H,17,22)(H,18,23)/t10-,14+,15-,16-/m0/s1.
What are the key properties of N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(benzotriazol-2-yl)acetamide?
N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(benzotriazol-2-yl)acetamide has a molecular weight of 329.36 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(benzotriazol-2-yl)acetamide is sourced from PubChem (CID 133267427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).