2-amino-1-[1-[[2-(5-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethanone

C19H24ClN3O2 — CID 126634253

IUPAC2-amino-1-[1-[[2-(5-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethanone
SMILESCc1oc(C2=CC=CC(Cl)C=C2)nc1CN1CCC(C(=O)CN)CC1
InChIInChI=1S/C19H24ClN3O2/c1-13-17(12-23-9-7-14(8-10-23)18(24)11-21)22-19(25-13)15-3-2-4-16(20)6-5-15/h2-6,14,16H,7-12,21H2,1H3
InChIKeyJZRXFQGTTXBFRG-UHFFFAOYSA-N
MW361.87 g/mol
LogP2.84
Rot. Bonds5

About 2-amino-1-[1-[[2-(5-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethanone

2-amino-1-[1-[[2-(5-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethanone (PubChem CID 126634253) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is 2-amino-1-[1-[[2-(5-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[1-[[2-(5-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethanone
PubChem CID126634253
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Name2-amino-1-[1-[[2-(5-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethanone
SMILESCc1oc(C2=CC=CC(Cl)C=C2)nc1CN1CCC(C(=O)CN)CC1
InChIInChI=1S/C19H24ClN3O2/c1-13-17(12-23-9-7-14(8-10-23)18(24)11-21)22-19(25-13)15-3-2-4-16(20)6-5-15/h2-6,14,16H,7-12,21H2,1H3
InChIKeyJZRXFQGTTXBFRG-UHFFFAOYSA-N
XLogP2.84
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[1-[[2-(5-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethanone?
The IUPAC name of 2-amino-1-[1-[[2-(5-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethanone (CID 126634253) is 2-amino-1-[1-[[2-(5-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 2-amino-1-[1-[[2-(5-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethanone?
The canonical SMILES for 2-amino-1-[1-[[2-(5-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethanone is Cc1oc(C2=CC=CC(Cl)C=C2)nc1CN1CCC(C(=O)CN)CC1.
What is the InChIKey of 2-amino-1-[1-[[2-(5-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethanone?
The InChIKey is JZRXFQGTTXBFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-13-17(12-23-9-7-14(8-10-23)18(24)11-21)22-19(25-13)15-3-2-4-16(20)6-5-15/h2-6,14,16H,7-12,21H2,1H3.
What are the key properties of 2-amino-1-[1-[[2-(5-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethanone?
2-amino-1-[1-[[2-(5-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethanone has a molecular weight of 361.87 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[1-[[2-(5-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 126634253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).