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

C22H25N5O3 — CID 164618105

IUPAC3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
SMILESC[C@H](Oc1ccc(C(=O)NC2CCOCC2)cc1-c1cn(C)nn1)c1ccccn1
InChIInChI=1S/C22H25N5O3/c1-15(19-5-3-4-10-23-19)30-21-7-6-16(13-18(21)20-14-27(2)26-25-20)22(28)24-17-8-11-29-12-9-17/h3-7,10,13-15,17H,8-9,11-12H2,1-2H3,(H,24,28)/t15-/m0/s1
InChIKeyPWSFKBXTCNFICI-HNNXBMFYSA-N
MW407.47 g/mol
LogP2.93
Rot. Bonds6

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

3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide (PubChem CID 164618105) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide.

Molecular Properties

Compound Name3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
PubChem CID164618105
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
SMILESC[C@H](Oc1ccc(C(=O)NC2CCOCC2)cc1-c1cn(C)nn1)c1ccccn1
InChIInChI=1S/C22H25N5O3/c1-15(19-5-3-4-10-23-19)30-21-7-6-16(13-18(21)20-14-27(2)26-25-20)22(28)24-17-8-11-29-12-9-17/h3-7,10,13-15,17H,8-9,11-12H2,1-2H3,(H,24,28)/t15-/m0/s1
InChIKeyPWSFKBXTCNFICI-HNNXBMFYSA-N
XLogP2.93
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
The IUPAC name of 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide (CID 164618105) is 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide.
What is the SMILES notation for 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
The canonical SMILES for 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide is C[C@H](Oc1ccc(C(=O)NC2CCOCC2)cc1-c1cn(C)nn1)c1ccccn1.
What is the InChIKey of 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
The InChIKey is PWSFKBXTCNFICI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-15(19-5-3-4-10-23-19)30-21-7-6-16(13-18(21)20-14-27(2)26-25-20)22(28)24-17-8-11-29-12-9-17/h3-7,10,13-15,17H,8-9,11-12H2,1-2H3,(H,24,28)/t15-/m0/s1.
What are the key properties of 3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
3-(1-methyltriazol-4-yl)-N-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide has a molecular weight of 407.47 g/mol, XLogP of 2.93, 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-(oxan-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide is sourced from PubChem (CID 164618105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).