1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one

C25H29N5O4 — CID 5014567

IUPAC1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one
SMILESCCC(=Cc1cccc([N+](=O)[O-])c1)C(=O)N1CCC(c2nccn2Cc2c(C)noc2C)CC1
InChIInChI=1S/C25H29N5O4/c1-4-20(14-19-6-5-7-22(15-19)30(32)33)25(31)28-11-8-21(9-12-28)24-26-10-13-29(24)16-23-17(2)27-34-18(23)3/h5-7,10,13-15,21H,4,8-9,11-12,16H2,1-3H3
InChIKeyIQHGTUJXVGQSKV-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.64
Rot. Bonds7

About 1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one

1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one (PubChem CID 5014567) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one.

Molecular Properties

Compound Name1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one
PubChem CID5014567
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one
SMILESCCC(=Cc1cccc([N+](=O)[O-])c1)C(=O)N1CCC(c2nccn2Cc2c(C)noc2C)CC1
InChIInChI=1S/C25H29N5O4/c1-4-20(14-19-6-5-7-22(15-19)30(32)33)25(31)28-11-8-21(9-12-28)24-26-10-13-29(24)16-23-17(2)27-34-18(23)3/h5-7,10,13-15,21H,4,8-9,11-12,16H2,1-3H3
InChIKeyIQHGTUJXVGQSKV-UHFFFAOYSA-N
XLogP4.64
TPSA107.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one?
The IUPAC name of 1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one (CID 5014567) is 1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one.
What is the SMILES notation for 1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one?
The canonical SMILES for 1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one is CCC(=Cc1cccc([N+](=O)[O-])c1)C(=O)N1CCC(c2nccn2Cc2c(C)noc2C)CC1.
What is the InChIKey of 1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one?
The InChIKey is IQHGTUJXVGQSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-4-20(14-19-6-5-7-22(15-19)30(32)33)25(31)28-11-8-21(9-12-28)24-26-10-13-29(24)16-23-17(2)27-34-18(23)3/h5-7,10,13-15,21H,4,8-9,11-12,16H2,1-3H3.
What are the key properties of 1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one?
1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one has a molecular weight of 463.54 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one is sourced from PubChem (CID 5014567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).