1-[5-(1,3-benzoxazol-2-yl)-6-(tert-butylamino)-3-pyridinyl]piperidine-3-carbonyl chloride

C22H25ClN4O2 — CID 89131430

IUPAC1-[5-(1,3-benzoxazol-2-yl)-6-(tert-butylamino)-3-pyridinyl]piperidine-3-carbonyl chloride
SMILESCC(C)(C)Nc1ncc(N2CCCC(C(=O)Cl)C2)cc1-c1nc2ccccc2o1
InChIInChI=1S/C22H25ClN4O2/c1-22(2,3)26-20-16(21-25-17-8-4-5-9-18(17)29-21)11-15(12-24-20)27-10-6-7-14(13-27)19(23)28/h4-5,8-9,11-12,14H,6-7,10,13H2,1-3H3,(H,24,26)
InChIKeyOPZNZDXLQXVYNT-UHFFFAOYSA-N
MW412.92 g/mol
LogP5.08
Rot. Bonds4

About 1-[5-(1,3-benzoxazol-2-yl)-6-(tert-butylamino)-3-pyridinyl]piperidine-3-carbonyl chloride

1-[5-(1,3-benzoxazol-2-yl)-6-(tert-butylamino)-3-pyridinyl]piperidine-3-carbonyl chloride (PubChem CID 89131430) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 1-[5-(1,3-benzoxazol-2-yl)-6-(tert-butylamino)-3-pyridinyl]piperidine-3-carbonyl chloride.

Molecular Properties

Compound Name1-[5-(1,3-benzoxazol-2-yl)-6-(tert-butylamino)-3-pyridinyl]piperidine-3-carbonyl chloride
PubChem CID89131430
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name1-[5-(1,3-benzoxazol-2-yl)-6-(tert-butylamino)-3-pyridinyl]piperidine-3-carbonyl chloride
SMILESCC(C)(C)Nc1ncc(N2CCCC(C(=O)Cl)C2)cc1-c1nc2ccccc2o1
InChIInChI=1S/C22H25ClN4O2/c1-22(2,3)26-20-16(21-25-17-8-4-5-9-18(17)29-21)11-15(12-24-20)27-10-6-7-14(13-27)19(23)28/h4-5,8-9,11-12,14H,6-7,10,13H2,1-3H3,(H,24,26)
InChIKeyOPZNZDXLQXVYNT-UHFFFAOYSA-N
XLogP5.08
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-(1,3-benzoxazol-2-yl)-6-(tert-butylamino)-3-pyridinyl]piperidine-3-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzoxazol-2-yl)-6-(tert-butylamino)-3-pyridinyl]piperidine-3-carbonyl chloride?
The IUPAC name of 1-[5-(1,3-benzoxazol-2-yl)-6-(tert-butylamino)-3-pyridinyl]piperidine-3-carbonyl chloride (CID 89131430) is 1-[5-(1,3-benzoxazol-2-yl)-6-(tert-butylamino)-3-pyridinyl]piperidine-3-carbonyl chloride.
What is the SMILES notation for 1-[5-(1,3-benzoxazol-2-yl)-6-(tert-butylamino)-3-pyridinyl]piperidine-3-carbonyl chloride?
The canonical SMILES for 1-[5-(1,3-benzoxazol-2-yl)-6-(tert-butylamino)-3-pyridinyl]piperidine-3-carbonyl chloride is CC(C)(C)Nc1ncc(N2CCCC(C(=O)Cl)C2)cc1-c1nc2ccccc2o1.
What is the InChIKey of 1-[5-(1,3-benzoxazol-2-yl)-6-(tert-butylamino)-3-pyridinyl]piperidine-3-carbonyl chloride?
The InChIKey is OPZNZDXLQXVYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-22(2,3)26-20-16(21-25-17-8-4-5-9-18(17)29-21)11-15(12-24-20)27-10-6-7-14(13-27)19(23)28/h4-5,8-9,11-12,14H,6-7,10,13H2,1-3H3,(H,24,26).
What are the key properties of 1-[5-(1,3-benzoxazol-2-yl)-6-(tert-butylamino)-3-pyridinyl]piperidine-3-carbonyl chloride?
1-[5-(1,3-benzoxazol-2-yl)-6-(tert-butylamino)-3-pyridinyl]piperidine-3-carbonyl chloride has a molecular weight of 412.92 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzoxazol-2-yl)-6-(tert-butylamino)-3-pyridinyl]piperidine-3-carbonyl chloride is sourced from PubChem (CID 89131430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).