3-(1-methyltriazol-4-yl)-N-(oxan-4-ylmethyl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide

C23H27N5O3 — CID 164609744

IUPAC3-(1-methyltriazol-4-yl)-N-(oxan-4-ylmethyl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
SMILESC[C@H](Oc1ccc(C(=O)NCC2CCOCC2)cc1-c1cn(C)nn1)c1ccccn1
InChIInChI=1S/C23H27N5O3/c1-16(20-5-3-4-10-24-20)31-22-7-6-18(13-19(22)21-15-28(2)27-26-21)23(29)25-14-17-8-11-30-12-9-17/h3-7,10,13,15-17H,8-9,11-12,14H2,1-2H3,(H,25,29)/t16-/m0/s1
InChIKeyUYDJMSNAHOLOGV-INIZCTEOSA-N
MW421.50 g/mol
LogP3.17
Rot. Bonds7

About 3-(1-methyltriazol-4-yl)-N-(oxan-4-ylmethyl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide

3-(1-methyltriazol-4-yl)-N-(oxan-4-ylmethyl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide (PubChem CID 164609744) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-(1-methyltriazol-4-yl)-N-(oxan-4-ylmethyl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide.

Molecular Properties

Compound Name3-(1-methyltriazol-4-yl)-N-(oxan-4-ylmethyl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
PubChem CID164609744
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name3-(1-methyltriazol-4-yl)-N-(oxan-4-ylmethyl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
SMILESC[C@H](Oc1ccc(C(=O)NCC2CCOCC2)cc1-c1cn(C)nn1)c1ccccn1
InChIInChI=1S/C23H27N5O3/c1-16(20-5-3-4-10-24-20)31-22-7-6-18(13-19(22)21-15-28(2)27-26-21)23(29)25-14-17-8-11-30-12-9-17/h3-7,10,13,15-17H,8-9,11-12,14H2,1-2H3,(H,25,29)/t16-/m0/s1
InChIKeyUYDJMSNAHOLOGV-INIZCTEOSA-N
XLogP3.17
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
N1,N1-Dimethyl-4-[(phenylmethyl)oxy]-N3-3-pyridinyl-1,3-benzenedicarboxamide
CID 69936757
5-(1-methylpyrazol-4-yl)-2-phenylmethoxy-N-pyridin-3-ylbenzamide
CID 69937003
N-(5-((2S,5R,6R)-5-Amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-6-(2,6-difluoro-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)-5-fluoropicolinamide
CID 73437755
N-(5-((2S,5R,6S)-5-Amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-6-(2,6-difluoro-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)-5-fluoropicolinamide
CID 73438135
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-5-fluoro-6-(2-fluoro-4-methoxyphenyl)picolinamide
CID 86713898
4-methoxy-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90408174
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-methyl-2-(2-pyridinyl)ethyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide
CID 24817089

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyltriazol-4-yl)-N-(oxan-4-ylmethyl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
The IUPAC name of 3-(1-methyltriazol-4-yl)-N-(oxan-4-ylmethyl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide (CID 164609744) is 3-(1-methyltriazol-4-yl)-N-(oxan-4-ylmethyl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide.
What is the SMILES notation for 3-(1-methyltriazol-4-yl)-N-(oxan-4-ylmethyl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
The canonical SMILES for 3-(1-methyltriazol-4-yl)-N-(oxan-4-ylmethyl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide is C[C@H](Oc1ccc(C(=O)NCC2CCOCC2)cc1-c1cn(C)nn1)c1ccccn1.
What is the InChIKey of 3-(1-methyltriazol-4-yl)-N-(oxan-4-ylmethyl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
The InChIKey is UYDJMSNAHOLOGV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-16(20-5-3-4-10-24-20)31-22-7-6-18(13-19(22)21-15-28(2)27-26-21)23(29)25-14-17-8-11-30-12-9-17/h3-7,10,13,15-17H,8-9,11-12,14H2,1-2H3,(H,25,29)/t16-/m0/s1.
What are the key properties of 3-(1-methyltriazol-4-yl)-N-(oxan-4-ylmethyl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
3-(1-methyltriazol-4-yl)-N-(oxan-4-ylmethyl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide has a molecular weight of 421.50 g/mol, XLogP of 3.17, 7 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-(oxan-4-ylmethyl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide is sourced from PubChem (CID 164609744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).