1-(5-chloro-1,3-benzoxazol-2-yl)-N-(1-ethoxy-2-methylpropan-2-yl)piperidine-3-carboxamide;formic acid

C20H28ClN3O5 — CID 163333712

IUPAC1-(5-chloro-1,3-benzoxazol-2-yl)-N-(1-ethoxy-2-methylpropan-2-yl)piperidine-3-carboxamide;formic acid
SMILESCCOCC(C)(C)NC(=O)C1CCCN(c2nc3cc(Cl)ccc3o2)C1.O=CO
InChIInChI=1S/C19H26ClN3O3.CH2O2/c1-4-25-12-19(2,3)22-17(24)13-6-5-9-23(11-13)18-21-15-10-14(20)7-8-16(15)26-18;2-1-3/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,22,24);1H,(H,2,3)
InChIKeyWPCUEESVJDBRAJ-UHFFFAOYSA-N
MW425.91 g/mol
LogP3.33
Rot. Bonds6

About 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(1-ethoxy-2-methylpropan-2-yl)piperidine-3-carboxamide;formic acid

1-(5-chloro-1,3-benzoxazol-2-yl)-N-(1-ethoxy-2-methylpropan-2-yl)piperidine-3-carboxamide;formic acid (PubChem CID 163333712) has the molecular formula C20H28ClN3O5 and a molecular weight of 425.91 g/mol. Its IUPAC name is 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(1-ethoxy-2-methylpropan-2-yl)piperidine-3-carboxamide;formic acid.

Molecular Properties

Compound Name1-(5-chloro-1,3-benzoxazol-2-yl)-N-(1-ethoxy-2-methylpropan-2-yl)piperidine-3-carboxamide;formic acid
PubChem CID163333712
Molecular FormulaC20H28ClN3O5
Molecular Weight425.91 g/mol
Exact Mass425.17
IUPAC Name1-(5-chloro-1,3-benzoxazol-2-yl)-N-(1-ethoxy-2-methylpropan-2-yl)piperidine-3-carboxamide;formic acid
SMILESCCOCC(C)(C)NC(=O)C1CCCN(c2nc3cc(Cl)ccc3o2)C1.O=CO
InChIInChI=1S/C19H26ClN3O3.CH2O2/c1-4-25-12-19(2,3)22-17(24)13-6-5-9-23(11-13)18-21-15-10-14(20)7-8-16(15)26-18;2-1-3/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,22,24);1H,(H,2,3)
InChIKeyWPCUEESVJDBRAJ-UHFFFAOYSA-N
XLogP3.33
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-1,3-benzoxazol-2-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]piperidine-3-carboxamide
CID 155505078
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
CID 154567273
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide
CID 155497627
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide
CID 154818376
[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone
CID 155800806
ethyl 1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46735169
1-(1,3-benzoxazol-2-yl)-N-(3-ethoxypropyl)piperidine-3-carboxamide
CID 3654131
1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-amine;hydrochloride
CID 90484315
5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
1-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 154817860
1-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163349240
N-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-2-ethoxypyridine-4-carboxamide
CID 167081487

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(1-ethoxy-2-methylpropan-2-yl)piperidine-3-carboxamide;formic acid?
The IUPAC name of 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(1-ethoxy-2-methylpropan-2-yl)piperidine-3-carboxamide;formic acid (CID 163333712) is 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(1-ethoxy-2-methylpropan-2-yl)piperidine-3-carboxamide;formic acid.
What is the SMILES notation for 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(1-ethoxy-2-methylpropan-2-yl)piperidine-3-carboxamide;formic acid?
The canonical SMILES for 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(1-ethoxy-2-methylpropan-2-yl)piperidine-3-carboxamide;formic acid is CCOCC(C)(C)NC(=O)C1CCCN(c2nc3cc(Cl)ccc3o2)C1.O=CO.
What is the InChIKey of 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(1-ethoxy-2-methylpropan-2-yl)piperidine-3-carboxamide;formic acid?
The InChIKey is WPCUEESVJDBRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3.CH2O2/c1-4-25-12-19(2,3)22-17(24)13-6-5-9-23(11-13)18-21-15-10-14(20)7-8-16(15)26-18;2-1-3/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,22,24);1H,(H,2,3).
What are the key properties of 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(1-ethoxy-2-methylpropan-2-yl)piperidine-3-carboxamide;formic acid?
1-(5-chloro-1,3-benzoxazol-2-yl)-N-(1-ethoxy-2-methylpropan-2-yl)piperidine-3-carboxamide;formic acid has a molecular weight of 425.91 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-benzoxazol-2-yl)-N-(1-ethoxy-2-methylpropan-2-yl)piperidine-3-carboxamide;formic acid is sourced from PubChem (CID 163333712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).