5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one

C15H18ClN5O4 — CID 166745635

IUPAC5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(Nc1cc(-c2n[nH]c(=O)o2)cc([N+](=O)[O-])c1Cl)C1CCNCC1
InChIInChI=1S/C15H18ClN5O4/c1-8(9-2-4-17-5-3-9)18-11-6-10(14-19-20-15(22)25-14)7-12(13(11)16)21(23)24/h6-9,17-18H,2-5H2,1H3,(H,20,22)
InChIKeyRVONXVGNIPTPDK-UHFFFAOYSA-N
MW367.79 g/mol
LogP2.39
Rot. Bonds5

About 5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one

5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 166745635) has the molecular formula C15H18ClN5O4 and a molecular weight of 367.79 g/mol. Its IUPAC name is 5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID166745635
Molecular FormulaC15H18ClN5O4
Molecular Weight367.79 g/mol
Exact Mass367.10
IUPAC Name5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(Nc1cc(-c2n[nH]c(=O)o2)cc([N+](=O)[O-])c1Cl)C1CCNCC1
InChIInChI=1S/C15H18ClN5O4/c1-8(9-2-4-17-5-3-9)18-11-6-10(14-19-20-15(22)25-14)7-12(13(11)16)21(23)24/h6-9,17-18H,2-5H2,1H3,(H,20,22)
InChIKeyRVONXVGNIPTPDK-UHFFFAOYSA-N
XLogP2.39
TPSA126.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 166745635) is 5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one is CC(Nc1cc(-c2n[nH]c(=O)o2)cc([N+](=O)[O-])c1Cl)C1CCNCC1.
What is the InChIKey of 5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is RVONXVGNIPTPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O4/c1-8(9-2-4-17-5-3-9)18-11-6-10(14-19-20-15(22)25-14)7-12(13(11)16)21(23)24/h6-9,17-18H,2-5H2,1H3,(H,20,22).
What are the key properties of 5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 367.79 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 166745635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).