N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide

C31H41N5O2 — CID 139993460

IUPACN-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide
SMILESCc1nc(Cc2ccccc2)nn1C1CCN(CC[C@H](NC(=O)CC2CCOCC2)c2ccccc2)CC1
InChIInChI=1S/C31H41N5O2/c1-24-32-30(22-25-8-4-2-5-9-25)34-36(24)28-12-17-35(18-13-28)19-14-29(27-10-6-3-7-11-27)33-31(37)23-26-15-20-38-21-16-26/h2-11,26,28-29H,12-23H2,1H3,(H,33,37)/t29-/m0/s1
InChIKeyPWRAMNSAYJZKNE-LJAQVGFWSA-N
MW515.70 g/mol
LogP4.88
Rot. Bonds10

About N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide

N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide (PubChem CID 139993460) has the molecular formula C31H41N5O2 and a molecular weight of 515.70 g/mol. Its IUPAC name is N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide
PubChem CID139993460
Molecular FormulaC31H41N5O2
Molecular Weight515.70 g/mol
Exact Mass515.33
IUPAC NameN-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide
SMILESCc1nc(Cc2ccccc2)nn1C1CCN(CC[C@H](NC(=O)CC2CCOCC2)c2ccccc2)CC1
InChIInChI=1S/C31H41N5O2/c1-24-32-30(22-25-8-4-2-5-9-25)34-36(24)28-12-17-35(18-13-28)19-14-29(27-10-6-3-7-11-27)33-31(37)23-26-15-20-38-21-16-26/h2-11,26,28-29H,12-23H2,1H3,(H,33,37)/t29-/m0/s1
InChIKeyPWRAMNSAYJZKNE-LJAQVGFWSA-N
XLogP4.88
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide?
The IUPAC name of N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide (CID 139993460) is N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide.
What is the SMILES notation for N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide?
The canonical SMILES for N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide is Cc1nc(Cc2ccccc2)nn1C1CCN(CC[C@H](NC(=O)CC2CCOCC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide?
The InChIKey is PWRAMNSAYJZKNE-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H41N5O2/c1-24-32-30(22-25-8-4-2-5-9-25)34-36(24)28-12-17-35(18-13-28)19-14-29(27-10-6-3-7-11-27)33-31(37)23-26-15-20-38-21-16-26/h2-11,26,28-29H,12-23H2,1H3,(H,33,37)/t29-/m0/s1.
What are the key properties of N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide?
N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide has a molecular weight of 515.70 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 139993460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).