6-[2-(1-cyanopyrrolidin-2-yl)-1,3-benzoxazol-6-yl]pyridine-2-carbonitrile

C18H13N5O — CID 130454392

IUPAC6-[2-(1-cyanopyrrolidin-2-yl)-1,3-benzoxazol-6-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(-c2ccc3nc(C4CCCN4C#N)oc3c2)n1
InChIInChI=1S/C18H13N5O/c19-10-13-3-1-4-14(21-13)12-6-7-15-17(9-12)24-18(22-15)16-5-2-8-23(16)11-20/h1,3-4,6-7,9,16H,2,5,8H2
InChIKeySZHDMYNPEVEWAR-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.38
Rot. Bonds2

About 6-[2-(1-cyanopyrrolidin-2-yl)-1,3-benzoxazol-6-yl]pyridine-2-carbonitrile

6-[2-(1-cyanopyrrolidin-2-yl)-1,3-benzoxazol-6-yl]pyridine-2-carbonitrile (PubChem CID 130454392) has the molecular formula C18H13N5O and a molecular weight of 315.34 g/mol. Its IUPAC name is 6-[2-(1-cyanopyrrolidin-2-yl)-1,3-benzoxazol-6-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[2-(1-cyanopyrrolidin-2-yl)-1,3-benzoxazol-6-yl]pyridine-2-carbonitrile
PubChem CID130454392
Molecular FormulaC18H13N5O
Molecular Weight315.34 g/mol
Exact Mass315.11
IUPAC Name6-[2-(1-cyanopyrrolidin-2-yl)-1,3-benzoxazol-6-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(-c2ccc3nc(C4CCCN4C#N)oc3c2)n1
InChIInChI=1S/C18H13N5O/c19-10-13-3-1-4-14(21-13)12-6-7-15-17(9-12)24-18(22-15)16-5-2-8-23(16)11-20/h1,3-4,6-7,9,16H,2,5,8H2
InChIKeySZHDMYNPEVEWAR-UHFFFAOYSA-N
XLogP3.38
TPSA89.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

6-[2-[(2S)-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 175723116
2-[5-[2-(3-cyanophenyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
CID 155211397
6-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 134700083
1-[2-[[3-(6-cyano-2-pyridinyl)benzoyl]amino]ethyl]piperidine-3-carboxamide
CID 121496561
tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate
CID 175149425
methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56646577
6-(2-naphthalen-1-ylpyrrolidin-1-yl)pyridine-2-carbonitrile
CID 133392237
(4aR,7aS)-4-[5-(6-cyano-2-pyridinyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
CID 155523707
4-(6-cyano-2-pyridinyl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 126429778
6-[4-[3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]phenyl]pyridine-2-carbonitrile
CID 126452632
6-quinolin-3-ylpyridine-2-carbonitrile
CID 56714756
6-[4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]pyridine-2-carbonitrile
CID 133392747

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-cyanopyrrolidin-2-yl)-1,3-benzoxazol-6-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[2-(1-cyanopyrrolidin-2-yl)-1,3-benzoxazol-6-yl]pyridine-2-carbonitrile (CID 130454392) is 6-[2-(1-cyanopyrrolidin-2-yl)-1,3-benzoxazol-6-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[2-(1-cyanopyrrolidin-2-yl)-1,3-benzoxazol-6-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[2-(1-cyanopyrrolidin-2-yl)-1,3-benzoxazol-6-yl]pyridine-2-carbonitrile is N#Cc1cccc(-c2ccc3nc(C4CCCN4C#N)oc3c2)n1.
What is the InChIKey of 6-[2-(1-cyanopyrrolidin-2-yl)-1,3-benzoxazol-6-yl]pyridine-2-carbonitrile?
The InChIKey is SZHDMYNPEVEWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O/c19-10-13-3-1-4-14(21-13)12-6-7-15-17(9-12)24-18(22-15)16-5-2-8-23(16)11-20/h1,3-4,6-7,9,16H,2,5,8H2.
What are the key properties of 6-[2-(1-cyanopyrrolidin-2-yl)-1,3-benzoxazol-6-yl]pyridine-2-carbonitrile?
6-[2-(1-cyanopyrrolidin-2-yl)-1,3-benzoxazol-6-yl]pyridine-2-carbonitrile has a molecular weight of 315.34 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-cyanopyrrolidin-2-yl)-1,3-benzoxazol-6-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 130454392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).