6-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyridine-3-carbonitrile

C17H17N5O — CID 56967481

IUPAC6-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIInChI=1S/C17H17N5O/c18-9-13-4-8-16(20-10-13)21-14-5-1-12(2-6-14)3-7-15-11-23-17(19)22-15/h1-2,4-6,8,10,15H,3,7,11H2,(H2,19,22)(H,20,21)/t15-/m0/s1
InChIKeyRCUUXVPEWNWDCC-HNNXBMFYSA-N
MW307.36 g/mol
LogP2.34
Rot. Bonds5

About 6-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyridine-3-carbonitrile

6-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyridine-3-carbonitrile (PubChem CID 56967481) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 6-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyridine-3-carbonitrile
PubChem CID56967481
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name6-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIInChI=1S/C17H17N5O/c18-9-13-4-8-16(20-10-13)21-14-5-1-12(2-6-14)3-7-15-11-23-17(19)22-15/h1-2,4-6,8,10,15H,3,7,11H2,(H2,19,22)(H,20,21)/t15-/m0/s1
InChIKeyRCUUXVPEWNWDCC-HNNXBMFYSA-N
XLogP2.34
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyridine-3-carbonitrile (CID 56967481) is 6-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyridine-3-carbonitrile is N#Cc1ccc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1.
What is the InChIKey of 6-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyridine-3-carbonitrile?
The InChIKey is RCUUXVPEWNWDCC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17N5O/c18-9-13-4-8-16(20-10-13)21-14-5-1-12(2-6-14)3-7-15-11-23-17(19)22-15/h1-2,4-6,8,10,15H,3,7,11H2,(H2,19,22)(H,20,21)/t15-/m0/s1.
What are the key properties of 6-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyridine-3-carbonitrile?
6-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyridine-3-carbonitrile has a molecular weight of 307.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyridine-3-carbonitrile is sourced from PubChem (CID 56967481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).