N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

C15H23N5O4S — CID 133268837

IUPACN-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
SMILESCS(=O)(=O)N[C@H]1[C@H](NC(=O)c2nnc3n2CCCCC3)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C15H23N5O4S/c1-25(22,23)19-12-11(9-6-8-24-13(9)12)16-15(21)14-18-17-10-5-3-2-4-7-20(10)14/h9,11-13,19H,2-8H2,1H3,(H,16,21)/t9-,11+,12-,13-/m0/s1
InChIKeyHYURVHHNDXRZFB-RYDUCSDGSA-N
MW369.45 g/mol
LogP-0.56
Rot. Bonds4

About N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide (PubChem CID 133268837) has the molecular formula C15H23N5O4S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
PubChem CID133268837
Molecular FormulaC15H23N5O4S
Molecular Weight369.45 g/mol
Exact Mass369.15
IUPAC NameN-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
SMILESCS(=O)(=O)N[C@H]1[C@H](NC(=O)c2nnc3n2CCCCC3)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C15H23N5O4S/c1-25(22,23)19-12-11(9-6-8-24-13(9)12)16-15(21)14-18-17-10-5-3-2-4-7-20(10)14/h9,11-13,19H,2-8H2,1H3,(H,16,21)/t9-,11+,12-,13-/m0/s1
InChIKeyHYURVHHNDXRZFB-RYDUCSDGSA-N
XLogP-0.56
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide with MolForge

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Related Compounds

N-[(1R,5R,6S,7R)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 91770325
N-[(1R,5R,6S,7R)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
CID 91795886
N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 133267387
N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-pyrazin-2-ylacetamide
CID 133267559
lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate
CID 138987751
N-[(3R,4R)-3-[(6-methyl-3-pyridinyl)oxy]oxan-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
CID 91771832
N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 166619574
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 25219288
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine-3-carboxamide
CID 166307084
N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-1,2,4-triazole-5-carboxamide
CID 91774100
N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-4-carboxamide
CID 91766543
[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
CID 125175908

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide?
The IUPAC name of N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide (CID 133268837) is N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide.
What is the SMILES notation for N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide?
The canonical SMILES for N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide is CS(=O)(=O)N[C@H]1[C@H](NC(=O)c2nnc3n2CCCCC3)[C@@H]2CCO[C@@H]21.
What is the InChIKey of N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide?
The InChIKey is HYURVHHNDXRZFB-RYDUCSDGSA-N. The full InChI is InChI=1S/C15H23N5O4S/c1-25(22,23)19-12-11(9-6-8-24-13(9)12)16-15(21)14-18-17-10-5-3-2-4-7-20(10)14/h9,11-13,19H,2-8H2,1H3,(H,16,21)/t9-,11+,12-,13-/m0/s1.
What are the key properties of N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide?
N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide has a molecular weight of 369.45 g/mol, XLogP of -0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide is sourced from PubChem (CID 133268837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).