5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid

C19H18ClN3O5 — CID 163367580

IUPAC5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NCC2CCN(c3nc4cc(Cl)ccc4o3)CC2)o1
InChIInChI=1S/C19H18ClN3O5/c20-12-1-2-14-13(9-12)22-19(28-14)23-7-5-11(6-8-23)10-21-17(24)15-3-4-16(27-15)18(25)26/h1-4,9,11H,5-8,10H2,(H,21,24)(H,25,26)
InChIKeyLNOILINBJKIHDS-UHFFFAOYSA-N
MW403.82 g/mol
LogP3.42
Rot. Bonds5

About 5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid

5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid (PubChem CID 163367580) has the molecular formula C19H18ClN3O5 and a molecular weight of 403.82 g/mol. Its IUPAC name is 5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid
PubChem CID163367580
Molecular FormulaC19H18ClN3O5
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Name5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NCC2CCN(c3nc4cc(Cl)ccc4o3)CC2)o1
InChIInChI=1S/C19H18ClN3O5/c20-12-1-2-14-13(9-12)22-19(28-14)23-7-5-11(6-8-23)10-21-17(24)15-3-4-16(27-15)18(25)26/h1-4,9,11H,5-8,10H2,(H,21,24)(H,25,26)
InChIKeyLNOILINBJKIHDS-UHFFFAOYSA-N
XLogP3.42
TPSA108.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid with MolForge

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Related Compounds

[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanol
CID 172882629
N-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-methylsulfonylbenzamide
CID 163367708
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'-[(4-chlorophenyl)methyl]oxamide
CID 121108011
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-chlorobenzamide
CID 121109413
ethyl 1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46735169
1-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163349240
2-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 165432232
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[(1S,2S)-2-(phenoxymethyl)cyclopentyl]piperidine-4-carboxamide
CID 71521225
5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2,5-dimethylbenzamide
CID 121109401
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide
CID 121109465

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid (CID 163367580) is 5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid is O=C(O)c1ccc(C(=O)NCC2CCN(c3nc4cc(Cl)ccc4o3)CC2)o1.
What is the InChIKey of 5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid?
The InChIKey is LNOILINBJKIHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5/c20-12-1-2-14-13(9-12)22-19(28-14)23-7-5-11(6-8-23)10-21-17(24)15-3-4-16(27-15)18(25)26/h1-4,9,11H,5-8,10H2,(H,21,24)(H,25,26).
What are the key properties of 5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid?
5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid has a molecular weight of 403.82 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methylcarbamoyl]furan-2-carboxylic acid is sourced from PubChem (CID 163367580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).