N-(5-chloro-1,3-benzoxazol-2-yl)-5-[4-(4-chlorophenyl)piperazin-1-yl]pentanamide;hydrochloride

C22H25Cl3N4O2 — CID 122186400

IUPACN-(5-chloro-1,3-benzoxazol-2-yl)-5-[4-(4-chlorophenyl)piperazin-1-yl]pentanamide;hydrochloride
SMILESCl.O=C(CCCCN1CCN(c2ccc(Cl)cc2)CC1)Nc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C22H24Cl2N4O2.ClH/c23-16-4-7-18(8-5-16)28-13-11-27(12-14-28)10-2-1-3-21(29)26-22-25-19-15-17(24)6-9-20(19)30-22;/h4-9,15H,1-3,10-14H2,(H,25,26,29);1H
InChIKeyBOVZINCAAOCFRG-UHFFFAOYSA-N
MW483.83 g/mol
LogP5.49
Rot. Bonds7

About N-(5-chloro-1,3-benzoxazol-2-yl)-5-[4-(4-chlorophenyl)piperazin-1-yl]pentanamide;hydrochloride

N-(5-chloro-1,3-benzoxazol-2-yl)-5-[4-(4-chlorophenyl)piperazin-1-yl]pentanamide;hydrochloride (PubChem CID 122186400) has the molecular formula C22H25Cl3N4O2 and a molecular weight of 483.83 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzoxazol-2-yl)-5-[4-(4-chlorophenyl)piperazin-1-yl]pentanamide;hydrochloride.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzoxazol-2-yl)-5-[4-(4-chlorophenyl)piperazin-1-yl]pentanamide;hydrochloride
PubChem CID122186400
Molecular FormulaC22H25Cl3N4O2
Molecular Weight483.83 g/mol
Exact Mass482.10
IUPAC NameN-(5-chloro-1,3-benzoxazol-2-yl)-5-[4-(4-chlorophenyl)piperazin-1-yl]pentanamide;hydrochloride
SMILESCl.O=C(CCCCN1CCN(c2ccc(Cl)cc2)CC1)Nc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C22H24Cl2N4O2.ClH/c23-16-4-7-18(8-5-16)28-13-11-27(12-14-28)10-2-1-3-21(29)26-22-25-19-15-17(24)6-9-20(19)30-22;/h4-9,15H,1-3,10-14H2,(H,25,26,29);1H
InChIKeyBOVZINCAAOCFRG-UHFFFAOYSA-N
XLogP5.49
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.83
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(5-chloro-1,3-benzoxazol-2-yl)-5-[4-(4-chlorophenyl)piperazin-1-yl]pentanamide;hydrochloride?
The IUPAC name of N-(5-chloro-1,3-benzoxazol-2-yl)-5-[4-(4-chlorophenyl)piperazin-1-yl]pentanamide;hydrochloride (CID 122186400) is N-(5-chloro-1,3-benzoxazol-2-yl)-5-[4-(4-chlorophenyl)piperazin-1-yl]pentanamide;hydrochloride.
What is the SMILES notation for N-(5-chloro-1,3-benzoxazol-2-yl)-5-[4-(4-chlorophenyl)piperazin-1-yl]pentanamide;hydrochloride?
The canonical SMILES for N-(5-chloro-1,3-benzoxazol-2-yl)-5-[4-(4-chlorophenyl)piperazin-1-yl]pentanamide;hydrochloride is Cl.O=C(CCCCN1CCN(c2ccc(Cl)cc2)CC1)Nc1nc2cc(Cl)ccc2o1.
What is the InChIKey of N-(5-chloro-1,3-benzoxazol-2-yl)-5-[4-(4-chlorophenyl)piperazin-1-yl]pentanamide;hydrochloride?
The InChIKey is BOVZINCAAOCFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O2.ClH/c23-16-4-7-18(8-5-16)28-13-11-27(12-14-28)10-2-1-3-21(29)26-22-25-19-15-17(24)6-9-20(19)30-22;/h4-9,15H,1-3,10-14H2,(H,25,26,29);1H.
What are the key properties of N-(5-chloro-1,3-benzoxazol-2-yl)-5-[4-(4-chlorophenyl)piperazin-1-yl]pentanamide;hydrochloride?
N-(5-chloro-1,3-benzoxazol-2-yl)-5-[4-(4-chlorophenyl)piperazin-1-yl]pentanamide;hydrochloride has a molecular weight of 483.83 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-benzoxazol-2-yl)-5-[4-(4-chlorophenyl)piperazin-1-yl]pentanamide;hydrochloride is sourced from PubChem (CID 122186400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).