5-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]-2-(2H-triazol-4-yl)benzonitrile

C21H18N8O2 — CID 170942937

IUPAC5-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]-2-(2H-triazol-4-yl)benzonitrile
SMILESCc1ccc2oc(N3CCN(C(=O)c4ccc(-c5cn[nH]n5)c(C#N)c4)CC3)nc2n1
InChIInChI=1S/C21H18N8O2/c1-13-2-5-18-19(24-13)25-21(31-18)29-8-6-28(7-9-29)20(30)14-3-4-16(15(10-14)11-22)17-12-23-27-26-17/h2-5,10,12H,6-9H2,1H3,(H,23,26,27)
InChIKeySBISBNOGVQBAMN-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.15
Rot. Bonds3

About 5-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]-2-(2H-triazol-4-yl)benzonitrile

5-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]-2-(2H-triazol-4-yl)benzonitrile (PubChem CID 170942937) has the molecular formula C21H18N8O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 5-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]-2-(2H-triazol-4-yl)benzonitrile.

Molecular Properties

Compound Name5-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]-2-(2H-triazol-4-yl)benzonitrile
PubChem CID170942937
Molecular FormulaC21H18N8O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name5-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]-2-(2H-triazol-4-yl)benzonitrile
SMILESCc1ccc2oc(N3CCN(C(=O)c4ccc(-c5cn[nH]n5)c(C#N)c4)CC3)nc2n1
InChIInChI=1S/C21H18N8O2/c1-13-2-5-18-19(24-13)25-21(31-18)29-8-6-28(7-9-29)20(30)14-3-4-16(15(10-14)11-22)17-12-23-27-26-17/h2-5,10,12H,6-9H2,1H3,(H,23,26,27)
InChIKeySBISBNOGVQBAMN-UHFFFAOYSA-N
XLogP2.15
TPSA127.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 46270760
(3-fluoro-4-iodophenyl)-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 170942934
2-[1-(2,2-dimethylpropyl)triazol-4-yl]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]benzonitrile
CID 174198414
[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-(2-pentan-3-yl-1,3-benzoxazol-6-yl)methanone
CID 155192947
(2,5-dimethylphenyl)-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 46270762
[4-(1-tert-butyl-1,2,4-triazol-3-yl)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 155192881
[3-[4-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 155192248
3-(4-methoxyphenyl)-1-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]propan-1-one
CID 163340048
[6-(4-tert-butylpyrazol-1-yl)-5-methyl-3-pyridinyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 155193019
tert-butyl 4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate
CID 175653793
[3-[4-(hydroxymethyl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 155707831
1-[1-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperidine-4-carbonyl]piperidine-3-carbonitrile
CID 155914374

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]-2-(2H-triazol-4-yl)benzonitrile?
The IUPAC name of 5-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]-2-(2H-triazol-4-yl)benzonitrile (CID 170942937) is 5-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]-2-(2H-triazol-4-yl)benzonitrile.
What is the SMILES notation for 5-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]-2-(2H-triazol-4-yl)benzonitrile?
The canonical SMILES for 5-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]-2-(2H-triazol-4-yl)benzonitrile is Cc1ccc2oc(N3CCN(C(=O)c4ccc(-c5cn[nH]n5)c(C#N)c4)CC3)nc2n1.
What is the InChIKey of 5-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]-2-(2H-triazol-4-yl)benzonitrile?
The InChIKey is SBISBNOGVQBAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2/c1-13-2-5-18-19(24-13)25-21(31-18)29-8-6-28(7-9-29)20(30)14-3-4-16(15(10-14)11-22)17-12-23-27-26-17/h2-5,10,12H,6-9H2,1H3,(H,23,26,27).
What are the key properties of 5-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]-2-(2H-triazol-4-yl)benzonitrile?
5-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]-2-(2H-triazol-4-yl)benzonitrile has a molecular weight of 414.43 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine-1-carbonyl]-2-(2H-triazol-4-yl)benzonitrile is sourced from PubChem (CID 170942937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).