N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide

C13H21N5O2 — CID 133260673

IUPACN-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCN(C)[C@H]1[C@H](NC(=O)CCn2cncn2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C13H21N5O2/c1-17(2)12-11(9-4-6-20-13(9)12)16-10(19)3-5-18-8-14-7-15-18/h7-9,11-13H,3-6H2,1-2H3,(H,16,19)/t9-,11+,12-,13-/m0/s1
InChIKeyXVHZYFULSMESEV-RYDUCSDGSA-N
MW279.34 g/mol
LogP-0.50
Rot. Bonds5

About N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide

N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 133260673) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID133260673
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC NameN-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCN(C)[C@H]1[C@H](NC(=O)CCn2cncn2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C13H21N5O2/c1-17(2)12-11(9-4-6-20-13(9)12)16-10(19)3-5-18-8-14-7-15-18/h7-9,11-13H,3-6H2,1-2H3,(H,16,19)/t9-,11+,12-,13-/m0/s1
InChIKeyXVHZYFULSMESEV-RYDUCSDGSA-N
XLogP-0.50
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide (CID 133260673) is N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide is CN(C)[C@H]1[C@H](NC(=O)CCn2cncn2)[C@@H]2CCO[C@@H]21.
What is the InChIKey of N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is XVHZYFULSMESEV-RYDUCSDGSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-17(2)12-11(9-4-6-20-13(9)12)16-10(19)3-5-18-8-14-7-15-18/h7-9,11-13H,3-6H2,1-2H3,(H,16,19)/t9-,11+,12-,13-/m0/s1.
What are the key properties of N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 279.34 g/mol, XLogP of -0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 133260673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).