4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-chlorobenzonitrile

C16H15ClN4O2 — CID 166483342

IUPAC4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(c3cc(N)on3)CC2)cc1Cl
InChIInChI=1S/C16H15ClN4O2/c17-13-7-11(1-2-12(13)9-18)16(22)21-5-3-10(4-6-21)14-8-15(19)23-20-14/h1-2,7-8,10H,3-6,19H2
InChIKeyPTJCGHAKBQTNEG-UHFFFAOYSA-N
MW330.78 g/mol
LogP2.80
Rot. Bonds2

About 4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-chlorobenzonitrile

4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-chlorobenzonitrile (PubChem CID 166483342) has the molecular formula C16H15ClN4O2 and a molecular weight of 330.78 g/mol. Its IUPAC name is 4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-chlorobenzonitrile
PubChem CID166483342
Molecular FormulaC16H15ClN4O2
Molecular Weight330.78 g/mol
Exact Mass330.09
IUPAC Name4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(c3cc(N)on3)CC2)cc1Cl
InChIInChI=1S/C16H15ClN4O2/c17-13-7-11(1-2-12(13)9-18)16(22)21-5-3-10(4-6-21)14-8-15(19)23-20-14/h1-2,7-8,10H,3-6,19H2
InChIKeyPTJCGHAKBQTNEG-UHFFFAOYSA-N
XLogP2.80
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-chlorobenzonitrile?
The IUPAC name of 4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-chlorobenzonitrile (CID 166483342) is 4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-chlorobenzonitrile is N#Cc1ccc(C(=O)N2CCC(c3cc(N)on3)CC2)cc1Cl.
What is the InChIKey of 4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-chlorobenzonitrile?
The InChIKey is PTJCGHAKBQTNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2/c17-13-7-11(1-2-12(13)9-18)16(22)21-5-3-10(4-6-21)14-8-15(19)23-20-14/h1-2,7-8,10H,3-6,19H2.
What are the key properties of 4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-chlorobenzonitrile?
4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-chlorobenzonitrile has a molecular weight of 330.78 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-amino-1,2-oxazol-3-yl)piperidine-1-carbonyl]-2-chlorobenzonitrile is sourced from PubChem (CID 166483342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).