6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide

C27H34N4O2 — CID 11178340

IUPAC6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
SMILESO=C(CCCCCN1CCN(c2nc3ccccc3o2)CC1)NC1CCCc2ccccc21
InChIInChI=1S/C27H34N4O2/c32-26(28-23-13-8-10-21-9-3-4-11-22(21)23)15-2-1-7-16-30-17-19-31(20-18-30)27-29-24-12-5-6-14-25(24)33-27/h3-6,9,11-12,14,23H,1-2,7-8,10,13,15-20H2,(H,28,32)
InChIKeyWDQWEYWETMABFZ-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.70
Rot. Bonds8

About 6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide

6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide (PubChem CID 11178340) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide.

Molecular Properties

Compound Name6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
PubChem CID11178340
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
SMILESO=C(CCCCCN1CCN(c2nc3ccccc3o2)CC1)NC1CCCc2ccccc21
InChIInChI=1S/C27H34N4O2/c32-26(28-23-13-8-10-21-9-3-4-11-22(21)23)15-2-1-7-16-30-17-19-31(20-18-30)27-29-24-12-5-6-14-25(24)33-27/h3-6,9,11-12,14,23H,1-2,7-8,10,13,15-20H2,(H,28,32)
InChIKeyWDQWEYWETMABFZ-UHFFFAOYSA-N
XLogP4.70
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.70
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 6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide?
The IUPAC name of 6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide (CID 11178340) is 6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide.
What is the SMILES notation for 6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide?
The canonical SMILES for 6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide is O=C(CCCCCN1CCN(c2nc3ccccc3o2)CC1)NC1CCCc2ccccc21.
What is the InChIKey of 6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide?
The InChIKey is WDQWEYWETMABFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c32-26(28-23-13-8-10-21-9-3-4-11-22(21)23)15-2-1-7-16-30-17-19-31(20-18-30)27-29-24-12-5-6-14-25(24)33-27/h3-6,9,11-12,14,23H,1-2,7-8,10,13,15-20H2,(H,28,32).
What are the key properties of 6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide?
6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide has a molecular weight of 446.60 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide is sourced from PubChem (CID 11178340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).