N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]-2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]acetamide

C21H32N6O2 — CID 96504314

IUPACN-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]-2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc([C@@H](NC(=O)CN2CCN(Cc3n[nH]c(C)n3)CC2)C(C)C)cc1
InChIInChI=1S/C21H32N6O2/c1-15(2)21(17-5-7-18(29-4)8-6-17)23-20(28)14-27-11-9-26(10-12-27)13-19-22-16(3)24-25-19/h5-8,15,21H,9-14H2,1-4H3,(H,23,28)(H,22,24,25)/t21-/m0/s1
InChIKeyNMBWFSGEEKAFPW-NRFANRHFSA-N
MW400.53 g/mol
LogP1.75
Rot. Bonds8

About N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]-2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]acetamide

N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]-2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 96504314) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]-2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]-2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]acetamide
PubChem CID96504314
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC NameN-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]-2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc([C@@H](NC(=O)CN2CCN(Cc3n[nH]c(C)n3)CC2)C(C)C)cc1
InChIInChI=1S/C21H32N6O2/c1-15(2)21(17-5-7-18(29-4)8-6-17)23-20(28)14-27-11-9-26(10-12-27)13-19-22-16(3)24-25-19/h5-8,15,21H,9-14H2,1-4H3,(H,23,28)(H,22,24,25)/t21-/m0/s1
InChIKeyNMBWFSGEEKAFPW-NRFANRHFSA-N
XLogP1.75
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 92763021
2-(4-hydroxypiperidin-1-yl)-N-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 41335963
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 46666038
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 46667361
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 46667413
2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 55625942
2-(4-methoxyphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 9048684
2-(4-methylpiperazin-1-yl)-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide
CID 29230660
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130598
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130606
2-(azepan-1-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 46657908
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 94781992

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]-2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]-2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]acetamide (CID 96504314) is N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]-2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]-2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]-2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]acetamide is COc1ccc([C@@H](NC(=O)CN2CCN(Cc3n[nH]c(C)n3)CC2)C(C)C)cc1.
What is the InChIKey of N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]-2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is NMBWFSGEEKAFPW-NRFANRHFSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-15(2)21(17-5-7-18(29-4)8-6-17)23-20(28)14-27-11-9-26(10-12-27)13-19-22-16(3)24-25-19/h5-8,15,21H,9-14H2,1-4H3,(H,23,28)(H,22,24,25)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]-2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]acetamide?
N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]-2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 400.53 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]-2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 96504314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).