3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate

C23H24ClN3O4 — CID 54454136

IUPAC3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate
SMILESO=C(Nc1ccc2ncoc2c1)OCCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H24ClN3O4/c24-18-4-2-16(3-5-18)22(28)17-8-11-27(12-9-17)10-1-13-30-23(29)26-19-6-7-20-21(14-19)31-15-25-20/h2-7,14-15,17H,1,8-13H2,(H,26,29)
InChIKeyWWZGETJYVMCFRC-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.01
Rot. Bonds7

About 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate

3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate (PubChem CID 54454136) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate.

Molecular Properties

Compound Name3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate
PubChem CID54454136
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate
SMILESO=C(Nc1ccc2ncoc2c1)OCCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H24ClN3O4/c24-18-4-2-16(3-5-18)22(28)17-8-11-27(12-9-17)10-1-13-30-23(29)26-19-6-7-20-21(14-19)31-15-25-20/h2-7,14-15,17H,1,8-13H2,(H,26,29)
InChIKeyWWZGETJYVMCFRC-UHFFFAOYSA-N
XLogP5.01
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.01
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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Related Compounds

3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate
CID 54027243
3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-5-yl)carbamate
CID 54513018
3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-quinolin-5-ylcarbamate
CID 67841973
[1-[2-(1,3-benzoxazol-6-yl)ethyl]piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 139647207
3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl N-(1H-indol-5-yl)carbamate
CID 54082392
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-quinolin-6-ylcarbamate
CID 54121890
N-(4-chlorophenyl)-1,3-benzoxazole-6-carboxamide
CID 110765115
3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 19794364
3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1-benzofuran-4-yl)carbamate
CID 67841945
3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl N-(1-benzofuran-4-yl)carbamate
CID 54487038
[3-(4-chloro-2-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-(1,3-benzoxazol-6-yl)carbamate
CID 89459716
(4-chlorophenyl)-[1-[6-(2,5-difluorophenyl)hexyl]piperidin-4-yl]methanone
CID 142018842

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate?
The IUPAC name of 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate (CID 54454136) is 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate.
What is the SMILES notation for 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate?
The canonical SMILES for 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate is O=C(Nc1ccc2ncoc2c1)OCCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate?
The InChIKey is WWZGETJYVMCFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c24-18-4-2-16(3-5-18)22(28)17-8-11-27(12-9-17)10-1-13-30-23(29)26-19-6-7-20-21(14-19)31-15-25-20/h2-7,14-15,17H,1,8-13H2,(H,26,29).
What are the key properties of 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate?
3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate has a molecular weight of 441.92 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorobenzoyl)piperidin-1-yl]propyl N-(1,3-benzoxazol-6-yl)carbamate is sourced from PubChem (CID 54454136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).