3-(1-methyltriazol-4-yl)-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[(1S)-1-pyridin-2-ylethoxy]benzamide

C22H23N5O3 — CID 164612488

IUPAC3-(1-methyltriazol-4-yl)-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
SMILESC[C@H](Oc1ccc(C(=O)NC2[C@H]3COC[C@@H]23)cc1-c1cn(C)nn1)c1ccccn1
InChIInChI=1S/C22H23N5O3/c1-13(18-5-3-4-8-23-18)30-20-7-6-14(9-15(20)19-10-27(2)26-25-19)22(28)24-21-16-11-29-12-17(16)21/h3-10,13,16-17,21H,11-12H2,1-2H3,(H,24,28)/t13-,16-,17+,21?/m0/s1
InChIKeyYWBAIMBUXVDTQE-QOSXVOFASA-N
MW405.46 g/mol
LogP2.39
Rot. Bonds6

About 3-(1-methyltriazol-4-yl)-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[(1S)-1-pyridin-2-ylethoxy]benzamide

3-(1-methyltriazol-4-yl)-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[(1S)-1-pyridin-2-ylethoxy]benzamide (PubChem CID 164612488) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 3-(1-methyltriazol-4-yl)-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[(1S)-1-pyridin-2-ylethoxy]benzamide.

Molecular Properties

Compound Name3-(1-methyltriazol-4-yl)-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
PubChem CID164612488
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name3-(1-methyltriazol-4-yl)-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
SMILESC[C@H](Oc1ccc(C(=O)NC2[C@H]3COC[C@@H]23)cc1-c1cn(C)nn1)c1ccccn1
InChIInChI=1S/C22H23N5O3/c1-13(18-5-3-4-8-23-18)30-20-7-6-14(9-15(20)19-10-27(2)26-25-19)22(28)24-21-16-11-29-12-17(16)21/h3-10,13,16-17,21H,11-12H2,1-2H3,(H,24,28)/t13-,16-,17+,21?/m0/s1
InChIKeyYWBAIMBUXVDTQE-QOSXVOFASA-N
XLogP2.39
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(1-methyltriazol-4-yl)-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[(1S)-1-pyridin-2-ylethoxy]benzamide with MolForge

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Related Compounds

N-ethyl-3-(1-methyltriazol-4-yl)-4-[(1S)-1-phenylethoxy]benzamide
CID 155818569
N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide
CID 155818570
5-(1-Methyl-1H-pyrazol-5-yl)-2-[(phenyl methyl)oxy]-N-3-pyridinylbenzamide
CID 67107000
N-[(1-methylpyrazol-4-yl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 24790505
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide
CID 24791409
N-[(1-ethyl-3,5-dimethyl-4-pyrazolyl)methyl]-4-[[1-(2-pyridinylmethyl)-4-piperidinyl]oxy]benzamide
CID 24817125
3-(1-methyltriazol-4-yl)-N-(oxan-4-ylmethyl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
CID 164609744
N-ethyl-2-[(3-methoxyphenyl)methyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
CID 164609805
(3S)-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridin-3-yl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 164611467
N-ethyl-3-(1-methyltriazol-4-yl)-4-(pyridin-3-ylmethoxy)benzamide
CID 164612481
BET-BD2 Inhibitor GSK452
CID 164613009
N-methyl-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
CID 164614079

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyltriazol-4-yl)-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
The IUPAC name of 3-(1-methyltriazol-4-yl)-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[(1S)-1-pyridin-2-ylethoxy]benzamide (CID 164612488) is 3-(1-methyltriazol-4-yl)-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[(1S)-1-pyridin-2-ylethoxy]benzamide.
What is the SMILES notation for 3-(1-methyltriazol-4-yl)-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
The canonical SMILES for 3-(1-methyltriazol-4-yl)-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[(1S)-1-pyridin-2-ylethoxy]benzamide is C[C@H](Oc1ccc(C(=O)NC2[C@H]3COC[C@@H]23)cc1-c1cn(C)nn1)c1ccccn1.
What is the InChIKey of 3-(1-methyltriazol-4-yl)-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
The InChIKey is YWBAIMBUXVDTQE-QOSXVOFASA-N. The full InChI is InChI=1S/C22H23N5O3/c1-13(18-5-3-4-8-23-18)30-20-7-6-14(9-15(20)19-10-27(2)26-25-19)22(28)24-21-16-11-29-12-17(16)21/h3-10,13,16-17,21H,11-12H2,1-2H3,(H,24,28)/t13-,16-,17+,21?/m0/s1.
What are the key properties of 3-(1-methyltriazol-4-yl)-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
3-(1-methyltriazol-4-yl)-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[(1S)-1-pyridin-2-ylethoxy]benzamide has a molecular weight of 405.46 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyltriazol-4-yl)-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[(1S)-1-pyridin-2-ylethoxy]benzamide is sourced from PubChem (CID 164612488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).