2-[1-[2-(1H-imidazol-5-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]-N-methylacetamide

C18H22N6OS — CID 146046346

IUPAC2-[1-[2-(1H-imidazol-5-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc(-c2scc3c2CCCC3)n(CCc2cnc[nH]2)n1
InChIInChI=1S/C18H22N6OS/c1-19-16(25)8-15-22-18(17-14-5-3-2-4-12(14)10-26-17)24(23-15)7-6-13-9-20-11-21-13/h9-11H,2-8H2,1H3,(H,19,25)(H,20,21)
InChIKeyGRXFGSHMFBQBTL-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.14
Rot. Bonds6

About 2-[1-[2-(1H-imidazol-5-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]-N-methylacetamide

2-[1-[2-(1H-imidazol-5-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]-N-methylacetamide (PubChem CID 146046346) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-[1-[2-(1H-imidazol-5-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-[2-(1H-imidazol-5-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]-N-methylacetamide
PubChem CID146046346
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name2-[1-[2-(1H-imidazol-5-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc(-c2scc3c2CCCC3)n(CCc2cnc[nH]2)n1
InChIInChI=1S/C18H22N6OS/c1-19-16(25)8-15-22-18(17-14-5-3-2-4-12(14)10-26-17)24(23-15)7-6-13-9-20-11-21-13/h9-11H,2-8H2,1H3,(H,19,25)(H,20,21)
InChIKeyGRXFGSHMFBQBTL-UHFFFAOYSA-N
XLogP2.14
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[2-(1H-imidazol-5-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]-N-methylacetamide with MolForge

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Related Compounds

2-[1-butyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide
CID 146038431
2-[1-ethyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]acetamide
CID 146044216
1-(2-ethoxyethyl)-3-methyl-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole
CID 146039768
4-[[5-cyclopentyl-2-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-2-methyl-1,3-thiazole
CID 72937395
cyclohexyl-[(2S)-2-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
CID 74235345
N-[2-(1H-imidazol-5-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 74250954
N-[2-(1H-imidazol-5-yl)ethyl]-1,4-dimethylpiperidine-4-carboxamide
CID 74237071
N-[2-(1H-imidazol-5-yl)ethyl]-2-[1-(methylamino)cyclohexyl]acetamide
CID 65241368
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 104894251
(6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 124945058
N-tert-butyl-2-(1H-imidazol-5-yl)acetamide
CID 25128925
4-(2,5-dimethylpyrrol-1-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 110205924

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1H-imidazol-5-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[1-[2-(1H-imidazol-5-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]-N-methylacetamide (CID 146046346) is 2-[1-[2-(1H-imidazol-5-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1-[2-(1H-imidazol-5-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[1-[2-(1H-imidazol-5-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]-N-methylacetamide is CNC(=O)Cc1nc(-c2scc3c2CCCC3)n(CCc2cnc[nH]2)n1.
What is the InChIKey of 2-[1-[2-(1H-imidazol-5-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The InChIKey is GRXFGSHMFBQBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-19-16(25)8-15-22-18(17-14-5-3-2-4-12(14)10-26-17)24(23-15)7-6-13-9-20-11-21-13/h9-11H,2-8H2,1H3,(H,19,25)(H,20,21).
What are the key properties of 2-[1-[2-(1H-imidazol-5-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]-N-methylacetamide?
2-[1-[2-(1H-imidazol-5-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]-N-methylacetamide has a molecular weight of 370.48 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1H-imidazol-5-yl)ethyl]-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]-N-methylacetamide is sourced from PubChem (CID 146046346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).