N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-2H-benzotriazole-5-carboxamide

C18H19N5O3 — CID 91772579

IUPACN-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-2H-benzotriazole-5-carboxamide
SMILESO=C(N[C@@H]1CCOC[C@H]1OCc1ccccn1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C18H19N5O3/c24-18(12-4-5-14-16(9-12)22-23-21-14)20-15-6-8-25-11-17(15)26-10-13-3-1-2-7-19-13/h1-5,7,9,15,17H,6,8,10-11H2,(H,20,24)(H,21,22,23)/t15-,17-/m1/s1
InChIKeyIDINNDJGHOZJAE-NVXWUHKLSA-N
MW353.38 g/mol
LogP1.46
Rot. Bonds5

About N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-2H-benzotriazole-5-carboxamide

N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-2H-benzotriazole-5-carboxamide (PubChem CID 91772579) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-2H-benzotriazole-5-carboxamide
PubChem CID91772579
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC NameN-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-2H-benzotriazole-5-carboxamide
SMILESO=C(N[C@@H]1CCOC[C@H]1OCc1ccccn1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C18H19N5O3/c24-18(12-4-5-14-16(9-12)22-23-21-14)20-15-6-8-25-11-17(15)26-10-13-3-1-2-7-19-13/h1-5,7,9,15,17H,6,8,10-11H2,(H,20,24)(H,21,22,23)/t15-,17-/m1/s1
InChIKeyIDINNDJGHOZJAE-NVXWUHKLSA-N
XLogP1.46
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-phenyl-N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-1H-pyrazole-5-carboxamide
CID 91779690
N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]imidazo[1,2-a]pyridine-6-carboxamide
CID 91777996
N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-1H-indazole-3-carboxamide
CID 91764518
N-(3-phenylmethoxyoxan-4-yl)quinoline-6-carboxamide
CID 156609597
3-cyclopropyl-5-methyl-N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-1H-pyrazole-4-carboxamide
CID 91786206
2-ethoxy-N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]pyridine-3-carboxamide
CID 91764796
2-acetamido-N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]acetamide
CID 91767025
2-(1,3-benzodioxol-5-yl)-N-[3-(pyridin-2-ylmethoxy)oxan-4-yl]acetamide
CID 156609865
N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-2-thiophen-3-ylacetamide
CID 91759680
3-ethyl-5-methyl-N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-1,2-oxazole-4-carboxamide
CID 91797644
2-methyl-N-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]furan-3-carboxamide
CID 91771001
3-(3-oxo-1H-isoindol-2-yl)-N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]propanamide
CID 91764386

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-2H-benzotriazole-5-carboxamide (CID 91772579) is N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-2H-benzotriazole-5-carboxamide is O=C(N[C@@H]1CCOC[C@H]1OCc1ccccn1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-2H-benzotriazole-5-carboxamide?
The InChIKey is IDINNDJGHOZJAE-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H19N5O3/c24-18(12-4-5-14-16(9-12)22-23-21-14)20-15-6-8-25-11-17(15)26-10-13-3-1-2-7-19-13/h1-5,7,9,15,17H,6,8,10-11H2,(H,20,24)(H,21,22,23)/t15-,17-/m1/s1.
What are the key properties of N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-2H-benzotriazole-5-carboxamide?
N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-2H-benzotriazole-5-carboxamide has a molecular weight of 353.38 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-(pyridin-2-ylmethoxy)oxan-4-yl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 91772579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).