2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide

C25H30N4O3S — CID 24602470

IUPAC2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)CSc2n[nH]c(CC3CCCC3)n2)ccc1OCc1ccccc1
InChIInChI=1S/C25H30N4O3S/c1-31-22-13-20(11-12-21(22)32-16-19-9-3-2-4-10-19)15-26-24(30)17-33-25-27-23(28-29-25)14-18-7-5-6-8-18/h2-4,9-13,18H,5-8,14-17H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyKMSXHMSBHFDVFR-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.53
Rot. Bonds11

About 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide

2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide (PubChem CID 24602470) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
PubChem CID24602470
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)CSc2n[nH]c(CC3CCCC3)n2)ccc1OCc1ccccc1
InChIInChI=1S/C25H30N4O3S/c1-31-22-13-20(11-12-21(22)32-16-19-9-3-2-4-10-19)15-26-24(30)17-33-25-27-23(28-29-25)14-18-7-5-6-8-18/h2-4,9-13,18H,5-8,14-17H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyKMSXHMSBHFDVFR-UHFFFAOYSA-N
XLogP4.53
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24602270
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 24633380
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 24578546
N-benzyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634955
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 8623456
2-(4-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865855
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanecarboxamide
CID 9325326
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9361168
4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate
CID 9151302
N-cyclohexyl-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587682
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide (CID 24602470) is 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide is COc1cc(CNC(=O)CSc2n[nH]c(CC3CCCC3)n2)ccc1OCc1ccccc1.
What is the InChIKey of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide?
The InChIKey is KMSXHMSBHFDVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-31-22-13-20(11-12-21(22)32-16-19-9-3-2-4-10-19)15-26-24(30)17-33-25-27-23(28-29-25)14-18-7-5-6-8-18/h2-4,9-13,18H,5-8,14-17H2,1H3,(H,26,30)(H,27,28,29).
What are the key properties of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide?
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide has a molecular weight of 466.61 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 24602470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).