3-chloro-N-[(2S,4R)-2-(3-imidazo[1,2-a]pyridin-3-yl-1H-1,2,4-triazol-5-yl)oxan-4-yl]-N-methylbenzamide

C22H21ClN6O2 — CID 135218876

IUPAC3-chloro-N-[(2S,4R)-2-(3-imidazo[1,2-a]pyridin-3-yl-1H-1,2,4-triazol-5-yl)oxan-4-yl]-N-methylbenzamide
SMILESCN(C(=O)c1cccc(Cl)c1)[C@@H]1CCO[C@H](c2nc(-c3cnc4ccccn34)n[nH]2)C1
InChIInChI=1S/C22H21ClN6O2/c1-28(22(30)14-5-4-6-15(23)11-14)16-8-10-31-18(12-16)21-25-20(26-27-21)17-13-24-19-7-2-3-9-29(17)19/h2-7,9,11,13,16,18H,8,10,12H2,1H3,(H,25,26,27)/t16-,18+/m1/s1
InChIKeyGKWCMWXKLMXDQX-AEFFLSMTSA-N
MW436.90 g/mol
LogP3.77
Rot. Bonds4

About 3-chloro-N-[(2S,4R)-2-(3-imidazo[1,2-a]pyridin-3-yl-1H-1,2,4-triazol-5-yl)oxan-4-yl]-N-methylbenzamide

3-chloro-N-[(2S,4R)-2-(3-imidazo[1,2-a]pyridin-3-yl-1H-1,2,4-triazol-5-yl)oxan-4-yl]-N-methylbenzamide (PubChem CID 135218876) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 3-chloro-N-[(2S,4R)-2-(3-imidazo[1,2-a]pyridin-3-yl-1H-1,2,4-triazol-5-yl)oxan-4-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S,4R)-2-(3-imidazo[1,2-a]pyridin-3-yl-1H-1,2,4-triazol-5-yl)oxan-4-yl]-N-methylbenzamide
PubChem CID135218876
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Name3-chloro-N-[(2S,4R)-2-(3-imidazo[1,2-a]pyridin-3-yl-1H-1,2,4-triazol-5-yl)oxan-4-yl]-N-methylbenzamide
SMILESCN(C(=O)c1cccc(Cl)c1)[C@@H]1CCO[C@H](c2nc(-c3cnc4ccccn34)n[nH]2)C1
InChIInChI=1S/C22H21ClN6O2/c1-28(22(30)14-5-4-6-15(23)11-14)16-8-10-31-18(12-16)21-25-20(26-27-21)17-13-24-19-7-2-3-9-29(17)19/h2-7,9,11,13,16,18H,8,10,12H2,1H3,(H,25,26,27)/t16-,18+/m1/s1
InChIKeyGKWCMWXKLMXDQX-AEFFLSMTSA-N
XLogP3.77
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S,4R)-2-(3-imidazo[1,2-a]pyridin-3-yl-1H-1,2,4-triazol-5-yl)oxan-4-yl]-N-methylbenzamide?
The IUPAC name of 3-chloro-N-[(2S,4R)-2-(3-imidazo[1,2-a]pyridin-3-yl-1H-1,2,4-triazol-5-yl)oxan-4-yl]-N-methylbenzamide (CID 135218876) is 3-chloro-N-[(2S,4R)-2-(3-imidazo[1,2-a]pyridin-3-yl-1H-1,2,4-triazol-5-yl)oxan-4-yl]-N-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[(2S,4R)-2-(3-imidazo[1,2-a]pyridin-3-yl-1H-1,2,4-triazol-5-yl)oxan-4-yl]-N-methylbenzamide?
The canonical SMILES for 3-chloro-N-[(2S,4R)-2-(3-imidazo[1,2-a]pyridin-3-yl-1H-1,2,4-triazol-5-yl)oxan-4-yl]-N-methylbenzamide is CN(C(=O)c1cccc(Cl)c1)[C@@H]1CCO[C@H](c2nc(-c3cnc4ccccn34)n[nH]2)C1.
What is the InChIKey of 3-chloro-N-[(2S,4R)-2-(3-imidazo[1,2-a]pyridin-3-yl-1H-1,2,4-triazol-5-yl)oxan-4-yl]-N-methylbenzamide?
The InChIKey is GKWCMWXKLMXDQX-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-28(22(30)14-5-4-6-15(23)11-14)16-8-10-31-18(12-16)21-25-20(26-27-21)17-13-24-19-7-2-3-9-29(17)19/h2-7,9,11,13,16,18H,8,10,12H2,1H3,(H,25,26,27)/t16-,18+/m1/s1.
What are the key properties of 3-chloro-N-[(2S,4R)-2-(3-imidazo[1,2-a]pyridin-3-yl-1H-1,2,4-triazol-5-yl)oxan-4-yl]-N-methylbenzamide?
3-chloro-N-[(2S,4R)-2-(3-imidazo[1,2-a]pyridin-3-yl-1H-1,2,4-triazol-5-yl)oxan-4-yl]-N-methylbenzamide has a molecular weight of 436.90 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S,4R)-2-(3-imidazo[1,2-a]pyridin-3-yl-1H-1,2,4-triazol-5-yl)oxan-4-yl]-N-methylbenzamide is sourced from PubChem (CID 135218876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).