3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide

C25H18N8O2 — CID 154658154

IUPAC3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
SMILESNc1nc(-c2ncco2)c(-c2ccc3ncccc3c2)nc1C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C25H18N8O2/c26-23-22(24(34)29-13-19-30-17-5-1-2-6-18(17)31-19)32-20(21(33-23)25-28-10-11-35-25)15-7-8-16-14(12-15)4-3-9-27-16/h1-12H,13H2,(H2,26,33)(H,29,34)(H,30,31)
InChIKeyWSDXNAQZIJTSOV-UHFFFAOYSA-N
MW462.47 g/mol
LogP3.74
Rot. Bonds5

About 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide

3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide (PubChem CID 154658154) has the molecular formula C25H18N8O2 and a molecular weight of 462.47 g/mol. Its IUPAC name is 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
PubChem CID154658154
Molecular FormulaC25H18N8O2
Molecular Weight462.47 g/mol
Exact Mass462.16
IUPAC Name3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
SMILESNc1nc(-c2ncco2)c(-c2ccc3ncccc3c2)nc1C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C25H18N8O2/c26-23-22(24(34)29-13-19-30-17-5-1-2-6-18(17)31-19)32-20(21(33-23)25-28-10-11-35-25)15-7-8-16-14(12-15)4-3-9-27-16/h1-12H,13H2,(H2,26,33)(H,29,34)(H,30,31)
InChIKeyWSDXNAQZIJTSOV-UHFFFAOYSA-N
XLogP3.74
TPSA148.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide with MolForge

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Related Compounds

(2S)-6-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-2-yl)quinolin-6-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506689
N-(1H-benzimidazol-2-ylmethyl)-2-[2-(1,3-oxazol-2-yl)indol-1-yl]acetamide
CID 121272655
N-(1H-benzimidazol-2-ylmethyl)-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide
CID 137657779
N-(3-(5-(oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)methacrylamide
CID 89630021
[(3R)-1-[2-[3-(1,3-oxazol-5-yl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 117966313
US10214519, Example 200
CID 134361690
US10214519, Example 230
CID 134361801
US10214519, Example 213
CID 134371906
US10214519, Example 214
CID 134371907
US10214519, Example 217
CID 134371911
US10214519, Example 219
CID 134371913
US10214519, Example 221
CID 134371914

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide (CID 154658154) is 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide is Nc1nc(-c2ncco2)c(-c2ccc3ncccc3c2)nc1C(=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?
The InChIKey is WSDXNAQZIJTSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N8O2/c26-23-22(24(34)29-13-19-30-17-5-1-2-6-18(17)31-19)32-20(21(33-23)25-28-10-11-35-25)15-7-8-16-14(12-15)4-3-9-27-16/h1-12H,13H2,(H2,26,33)(H,29,34)(H,30,31).
What are the key properties of 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?
3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide has a molecular weight of 462.47 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide is sourced from PubChem (CID 154658154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).