1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone

C27H33N5O3 — CID 66825980

IUPAC1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3ncn[nH]3)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C27H33N5O3/c1-34-24-12-11-21(16-25(24)35-23-9-5-6-10-23)31-13-14-32(27(33)17-26-28-19-29-30-26)22(18-31)15-20-7-3-2-4-8-20/h2-4,7-8,11-12,16,19,22-23H,5-6,9-10,13-15,17-18H2,1H3,(H,28,29,30)/t22-/m0/s1
InChIKeyOIRGLGWZDXCOKI-QFIPXVFZSA-N
MW475.59 g/mol
LogP3.64
Rot. Bonds8

About 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone

1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone (PubChem CID 66825980) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone
PubChem CID66825980
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3ncn[nH]3)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C27H33N5O3/c1-34-24-12-11-21(16-25(24)35-23-9-5-6-10-23)31-13-14-32(27(33)17-26-28-19-29-30-26)22(18-31)15-20-7-3-2-4-8-20/h2-4,7-8,11-12,16,19,22-23H,5-6,9-10,13-15,17-18H2,1H3,(H,28,29,30)/t22-/m0/s1
InChIKeyOIRGLGWZDXCOKI-QFIPXVFZSA-N
XLogP3.64
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone (CID 66825980) is 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone is COc1ccc(N2CCN(C(=O)Cc3ncn[nH]3)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1.
What is the InChIKey of 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is OIRGLGWZDXCOKI-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-34-24-12-11-21(16-25(24)35-23-9-5-6-10-23)31-13-14-32(27(33)17-26-28-19-29-30-26)22(18-31)15-20-7-3-2-4-8-20/h2-4,7-8,11-12,16,19,22-23H,5-6,9-10,13-15,17-18H2,1H3,(H,28,29,30)/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone?
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 475.59 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 66825980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).