N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide

C22H23ClN4O3 — CID 121108011

IUPACN-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc(Cl)cc1)C(=O)NCC1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H23ClN4O3/c23-17-7-5-15(6-8-17)13-24-20(28)21(29)25-14-16-9-11-27(12-10-16)22-26-18-3-1-2-4-19(18)30-22/h1-8,16H,9-14H2,(H,24,28)(H,25,29)
InChIKeyNQUVCTSJQYVYRK-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.13
Rot. Bonds5

About N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide

N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide (PubChem CID 121108011) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide
PubChem CID121108011
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC NameN-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc(Cl)cc1)C(=O)NCC1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H23ClN4O3/c23-17-7-5-15(6-8-17)13-24-20(28)21(29)25-14-16-9-11-27(12-10-16)22-26-18-3-1-2-4-19(18)30-22/h1-8,16H,9-14H2,(H,24,28)(H,25,29)
InChIKeyNQUVCTSJQYVYRK-UHFFFAOYSA-N
XLogP3.13
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-benzylurea
CID 121109523
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
CID 121109534
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide
CID 121109465
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-chlorobenzamide
CID 121109413
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3,5-dichlorobenzamide
CID 121109471
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 121107967
1-(1,3-benzoxazol-2-yl)-N'-[2-(4-chlorophenyl)acetyl]piperidine-4-carbohydrazide
CID 46698256
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]butanamide
CID 121109371
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea
CID 121109546
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-propan-2-ylurea
CID 121109518
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 100676870
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dimethylphenyl)oxamide
CID 121107989

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide?
The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide (CID 121108011) is N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide.
What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide?
The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide is O=C(NCc1ccc(Cl)cc1)C(=O)NCC1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide?
The InChIKey is NQUVCTSJQYVYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c23-17-7-5-15(6-8-17)13-24-20(28)21(29)25-14-16-9-11-27(12-10-16)22-26-18-3-1-2-4-19(18)30-22/h1-8,16H,9-14H2,(H,24,28)(H,25,29).
What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide?
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide has a molecular weight of 426.90 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide is sourced from PubChem (CID 121108011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).