N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide

C17H21N5O — CID 136586447

IUPACN-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
SMILESCc1nc(CC(=O)NC2[C@H]3CN(Cc4ccccc4)C[C@@H]23)n[nH]1
InChIInChI=1S/C17H21N5O/c1-11-18-15(21-20-11)7-16(23)19-17-13-9-22(10-14(13)17)8-12-5-3-2-4-6-12/h2-6,13-14,17H,7-10H2,1H3,(H,19,23)(H,18,20,21)/t13-,14+,17?
InChIKeyMXHPPDJTUDADAC-VMZNBEPHSA-N
MW311.39 g/mol
LogP0.90
Rot. Bonds5

About N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide

N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide (PubChem CID 136586447) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
PubChem CID136586447
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC NameN-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
SMILESCc1nc(CC(=O)NC2[C@H]3CN(Cc4ccccc4)C[C@@H]23)n[nH]1
InChIInChI=1S/C17H21N5O/c1-11-18-15(21-20-11)7-16(23)19-17-13-9-22(10-14(13)17)8-12-5-3-2-4-6-12/h2-6,13-14,17H,7-10H2,1H3,(H,19,23)(H,18,20,21)/t13-,14+,17?
InChIKeyMXHPPDJTUDADAC-VMZNBEPHSA-N
XLogP0.90
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 154764205
N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 154780076
(1-benzyl-4-cyclopropylpyrrolidin-3-yl)carbamic acid
CID 90406485
N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 136586428
N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-oxo-1H-pyridine-2-carboxamide
CID 167986912
N-[(3S,5R)-1-benzyl-3,5-dimethylpiperidin-4-yl]-3,3,3-trifluoropropanamide
CID 97092747
(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate
CID 140794849
1-[3-(methoxymethyl)-3-phenylazetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 138036087
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868
N-[(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-yl]-4,4,4-trifluorobutanamide
CID 97092752
3-benzyl-N-propyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 130855630
N-(1-benzyl-3,5-dimethylpiperidin-4-yl)-2-thiomorpholin-3-ylacetamide
CID 119942283

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide (CID 136586447) is N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide is Cc1nc(CC(=O)NC2[C@H]3CN(Cc4ccccc4)C[C@@H]23)n[nH]1.
What is the InChIKey of N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide?
The InChIKey is MXHPPDJTUDADAC-VMZNBEPHSA-N. The full InChI is InChI=1S/C17H21N5O/c1-11-18-15(21-20-11)7-16(23)19-17-13-9-22(10-14(13)17)8-12-5-3-2-4-6-12/h2-6,13-14,17H,7-10H2,1H3,(H,19,23)(H,18,20,21)/t13-,14+,17?.
What are the key properties of N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide?
N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide has a molecular weight of 311.39 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 136586447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).