3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-5-yl)carbamate

C23H24BrN3O4 — CID 54513018

IUPAC3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-5-yl)carbamate
SMILESO=C(Nc1ccc2ocnc2c1)OCCCN1CCC(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H24BrN3O4/c24-18-4-2-16(3-5-18)22(28)17-8-11-27(12-9-17)10-1-13-30-23(29)26-19-6-7-21-20(14-19)25-15-31-21/h2-7,14-15,17H,1,8-13H2,(H,26,29)
InChIKeyYKLWPXRTLPHTHX-UHFFFAOYSA-N
MW486.37 g/mol
LogP5.12
Rot. Bonds7

About 3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-5-yl)carbamate

3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-5-yl)carbamate (PubChem CID 54513018) has the molecular formula C23H24BrN3O4 and a molecular weight of 486.37 g/mol. Its IUPAC name is 3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-5-yl)carbamate.

Molecular Properties

Compound Name3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-5-yl)carbamate
PubChem CID54513018
Molecular FormulaC23H24BrN3O4
Molecular Weight486.37 g/mol
Exact Mass485.10
IUPAC Name3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-5-yl)carbamate
SMILESO=C(Nc1ccc2ocnc2c1)OCCCN1CCC(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H24BrN3O4/c24-18-4-2-16(3-5-18)22(28)17-8-11-27(12-9-17)10-1-13-30-23(29)26-19-6-7-21-20(14-19)25-15-31-21/h2-7,14-15,17H,1,8-13H2,(H,26,29)
InChIKeyYKLWPXRTLPHTHX-UHFFFAOYSA-N
XLogP5.12
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.37
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-5-yl)carbamate?
The IUPAC name of 3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-5-yl)carbamate (CID 54513018) is 3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-5-yl)carbamate.
What is the SMILES notation for 3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-5-yl)carbamate?
The canonical SMILES for 3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-5-yl)carbamate is O=C(Nc1ccc2ocnc2c1)OCCCN1CCC(C(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-5-yl)carbamate?
The InChIKey is YKLWPXRTLPHTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O4/c24-18-4-2-16(3-5-18)22(28)17-8-11-27(12-9-17)10-1-13-30-23(29)26-19-6-7-21-20(14-19)25-15-31-21/h2-7,14-15,17H,1,8-13H2,(H,26,29).
What are the key properties of 3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-5-yl)carbamate?
3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-5-yl)carbamate has a molecular weight of 486.37 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-5-yl)carbamate is sourced from PubChem (CID 54513018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).