N-(2-methoxyethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H31N5O3S — CID 55496895

IUPACN-(2-methoxyethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCNC(=O)CSc1nnc(N2CCC(C)CC2)n1CC1CCCO1
InChIInChI=1S/C18H31N5O3S/c1-14-5-8-22(9-6-14)17-20-21-18(23(17)12-15-4-3-10-26-15)27-13-16(24)19-7-11-25-2/h14-15H,3-13H2,1-2H3,(H,19,24)
InChIKeyKITUKBNVCXKEMP-UHFFFAOYSA-N
MW397.55 g/mol
LogP1.55
Rot. Bonds9

About N-(2-methoxyethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-methoxyethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55496895) has the molecular formula C18H31N5O3S and a molecular weight of 397.55 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55496895
Molecular FormulaC18H31N5O3S
Molecular Weight397.55 g/mol
Exact Mass397.21
IUPAC NameN-(2-methoxyethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCNC(=O)CSc1nnc(N2CCC(C)CC2)n1CC1CCCO1
InChIInChI=1S/C18H31N5O3S/c1-14-5-8-22(9-6-14)17-20-21-18(23(17)12-15-4-3-10-26-15)27-13-16(24)19-7-11-25-2/h14-15H,3-13H2,1-2H3,(H,19,24)
InChIKeyKITUKBNVCXKEMP-UHFFFAOYSA-N
XLogP1.55
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(cyclohexylmethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24591411
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 18144124
4-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine
CID 94579907
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 42930887
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 46693936
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 24591420
(2R)-2-[[5-(4-methylpiperidin-1-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 42144660
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 24601705
1-(5-fluoro-2-methoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46509645
2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 24591615
N-cyclopropyl-N-(1-cyclopropylethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112842982
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 24601704

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55496895) is N-(2-methoxyethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCNC(=O)CSc1nnc(N2CCC(C)CC2)n1CC1CCCO1.
What is the InChIKey of N-(2-methoxyethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KITUKBNVCXKEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3S/c1-14-5-8-22(9-6-14)17-20-21-18(23(17)12-15-4-3-10-26-15)27-13-16(24)19-7-11-25-2/h14-15H,3-13H2,1-2H3,(H,19,24).
What are the key properties of N-(2-methoxyethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-methoxyethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 397.55 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55496895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).