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

C23H26N4O3 — CID 121107989

IUPACN-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dimethylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)NCC2CCN(c3nc4ccccc4o3)CC2)c1C
InChIInChI=1S/C23H26N4O3/c1-15-6-5-8-18(16(15)2)25-22(29)21(28)24-14-17-10-12-27(13-11-17)23-26-19-7-3-4-9-20(19)30-23/h3-9,17H,10-14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyVKHGGSFPWLGJEM-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.42
Rot. Bonds4

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

N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dimethylphenyl)oxamide (PubChem CID 121107989) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dimethylphenyl)oxamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dimethylphenyl)oxamide
PubChem CID121107989
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dimethylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)NCC2CCN(c3nc4ccccc4o3)CC2)c1C
InChIInChI=1S/C23H26N4O3/c1-15-6-5-8-18(16(15)2)25-22(29)21(28)24-14-17-10-12-27(13-11-17)23-26-19-7-3-4-9-20(19)30-23/h3-9,17H,10-14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyVKHGGSFPWLGJEM-UHFFFAOYSA-N
XLogP3.42
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.42
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

N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 121107967
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]butanamide
CID 121109371
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2,5-dimethylbenzamide
CID 121109401
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-propan-2-ylurea
CID 121109518
1-(1,3-benzoxazol-2-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 24584538
N'-(2,3-dimethylphenyl)-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887143
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide
CID 121108011
methyl 3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylbenzoate
CID 24684211
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-methylphenoxy)acetamide
CID 121109431
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-chlorobenzamide
CID 121109413
N'-(2,3-dimethylphenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]oxamide
CID 16886973
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-benzylurea
CID 121109523

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dimethylphenyl)oxamide?
The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dimethylphenyl)oxamide (CID 121107989) is N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dimethylphenyl)oxamide.
What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dimethylphenyl)oxamide?
The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dimethylphenyl)oxamide is Cc1cccc(NC(=O)C(=O)NCC2CCN(c3nc4ccccc4o3)CC2)c1C.
What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dimethylphenyl)oxamide?
The InChIKey is VKHGGSFPWLGJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15-6-5-8-18(16(15)2)25-22(29)21(28)24-14-17-10-12-27(13-11-17)23-26-19-7-3-4-9-20(19)30-23/h3-9,17H,10-14H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dimethylphenyl)oxamide?
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dimethylphenyl)oxamide has a molecular weight of 406.49 g/mol, XLogP of 3.42, 4 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'-(2,3-dimethylphenyl)oxamide is sourced from PubChem (CID 121107989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).