(2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide

C26H32N6O2 — CID 155531034

IUPAC(2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide
SMILESCC(=O)N[C@@H](Cn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H32N6O2/c1-20(33)28-25(19-32-18-24(29-30-32)23-10-6-3-7-11-23)26(34)27-16-21-12-14-31(15-13-21)17-22-8-4-2-5-9-22/h2-11,18,21,25H,12-17,19H2,1H3,(H,27,34)(H,28,33)/t25-/m0/s1
InChIKeyBNNJLQBJRPWKPI-VWLOTQADSA-N
MW460.58 g/mol
LogP2.48
Rot. Bonds9

About (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide

(2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide (PubChem CID 155531034) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide
PubChem CID155531034
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name(2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide
SMILESCC(=O)N[C@@H](Cn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H32N6O2/c1-20(33)28-25(19-32-18-24(29-30-32)23-10-6-3-7-11-23)26(34)27-16-21-12-14-31(15-13-21)17-22-8-4-2-5-9-22/h2-11,18,21,25H,12-17,19H2,1H3,(H,27,34)(H,28,33)/t25-/m0/s1
InChIKeyBNNJLQBJRPWKPI-VWLOTQADSA-N
XLogP2.48
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide?
The IUPAC name of (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide (CID 155531034) is (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide is CC(=O)N[C@@H](Cn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide?
The InChIKey is BNNJLQBJRPWKPI-VWLOTQADSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-20(33)28-25(19-32-18-24(29-30-32)23-10-6-3-7-11-23)26(34)27-16-21-12-14-31(15-13-21)17-22-8-4-2-5-9-22/h2-11,18,21,25H,12-17,19H2,1H3,(H,27,34)(H,28,33)/t25-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide?
(2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide has a molecular weight of 460.58 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide is sourced from PubChem (CID 155531034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).