(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide

C27H36N6O — CID 155532469

IUPAC(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide
SMILESN[C@@H](CCCCn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H36N6O/c28-25(13-7-8-16-33-21-26(30-31-33)24-11-5-2-6-12-24)27(34)29-19-22-14-17-32(18-15-22)20-23-9-3-1-4-10-23/h1-6,9-12,21-22,25H,7-8,13-20,28H2,(H,29,34)/t25-/m0/s1
InChIKeyMCRWQZGNXKNJAT-VWLOTQADSA-N
MW460.63 g/mol
LogP3.47
Rot. Bonds11

About (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide

(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide (PubChem CID 155532469) has the molecular formula C27H36N6O and a molecular weight of 460.63 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide
PubChem CID155532469
Molecular FormulaC27H36N6O
Molecular Weight460.63 g/mol
Exact Mass460.30
IUPAC Name(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide
SMILESN[C@@H](CCCCn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H36N6O/c28-25(13-7-8-16-33-21-26(30-31-33)24-11-5-2-6-12-24)27(34)29-19-22-14-17-32(18-15-22)20-23-9-3-1-4-10-23/h1-6,9-12,21-22,25H,7-8,13-20,28H2,(H,29,34)/t25-/m0/s1
InChIKeyMCRWQZGNXKNJAT-VWLOTQADSA-N
XLogP3.47
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Triazole Ligand, 6a
CID 24881257
Triazole Ligand, 6b
CID 24881328
(2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 59552403
Triazole Ligand, 10a
CID 24881330
Triazole Ligand, 10c
CID 24881331
Triazole Ligand, 12b
CID 24881332
Triazole Ligand, 14a
CID 24881402
Triazole Ligand, 6c
CID 24881404
Triazole Ligand, 10b
CID 24881405
Triazole Ligand, 12a
CID 24881407
Triazole Ligand, 14b
CID 24881465
(2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide
CID 155531034

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide?
The IUPAC name of (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide (CID 155532469) is (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide?
The canonical SMILES for (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide is N[C@@H](CCCCn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide?
The InChIKey is MCRWQZGNXKNJAT-VWLOTQADSA-N. The full InChI is InChI=1S/C27H36N6O/c28-25(13-7-8-16-33-21-26(30-31-33)24-11-5-2-6-12-24)27(34)29-19-22-14-17-32(18-15-22)20-23-9-3-1-4-10-23/h1-6,9-12,21-22,25H,7-8,13-20,28H2,(H,29,34)/t25-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide?
(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide has a molecular weight of 460.63 g/mol, XLogP of 3.47, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide is sourced from PubChem (CID 155532469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).