N-[3-[3-(1-methylindol-3-yl)-5-(3-oxopiperazin-1-yl)-1,2,4-triazol-4-yl]propyl]acetamide

C20H25N7O2 — CID 167874317

IUPACN-[3-[3-(1-methylindol-3-yl)-5-(3-oxopiperazin-1-yl)-1,2,4-triazol-4-yl]propyl]acetamide
SMILESCC(=O)NCCCn1c(-c2cn(C)c3ccccc23)nnc1N1CCNC(=O)C1
InChIInChI=1S/C20H25N7O2/c1-14(28)21-8-5-10-27-19(16-12-25(2)17-7-4-3-6-15(16)17)23-24-20(27)26-11-9-22-18(29)13-26/h3-4,6-7,12H,5,8-11,13H2,1-2H3,(H,21,28)(H,22,29)
InChIKeyZZCYDNSPQGBFFZ-UHFFFAOYSA-N
MW395.47 g/mol
LogP0.90
Rot. Bonds6

About N-[3-[3-(1-methylindol-3-yl)-5-(3-oxopiperazin-1-yl)-1,2,4-triazol-4-yl]propyl]acetamide

N-[3-[3-(1-methylindol-3-yl)-5-(3-oxopiperazin-1-yl)-1,2,4-triazol-4-yl]propyl]acetamide (PubChem CID 167874317) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is N-[3-[3-(1-methylindol-3-yl)-5-(3-oxopiperazin-1-yl)-1,2,4-triazol-4-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-(1-methylindol-3-yl)-5-(3-oxopiperazin-1-yl)-1,2,4-triazol-4-yl]propyl]acetamide
PubChem CID167874317
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC NameN-[3-[3-(1-methylindol-3-yl)-5-(3-oxopiperazin-1-yl)-1,2,4-triazol-4-yl]propyl]acetamide
SMILESCC(=O)NCCCn1c(-c2cn(C)c3ccccc23)nnc1N1CCNC(=O)C1
InChIInChI=1S/C20H25N7O2/c1-14(28)21-8-5-10-27-19(16-12-25(2)17-7-4-3-6-15(16)17)23-24-20(27)26-11-9-22-18(29)13-26/h3-4,6-7,12H,5,8-11,13H2,1-2H3,(H,21,28)(H,22,29)
InChIKeyZZCYDNSPQGBFFZ-UHFFFAOYSA-N
XLogP0.90
TPSA97.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(1-methylindol-3-yl)-5-(3-oxopiperazin-1-yl)-1,2,4-triazol-4-yl]propyl]acetamide?
The IUPAC name of N-[3-[3-(1-methylindol-3-yl)-5-(3-oxopiperazin-1-yl)-1,2,4-triazol-4-yl]propyl]acetamide (CID 167874317) is N-[3-[3-(1-methylindol-3-yl)-5-(3-oxopiperazin-1-yl)-1,2,4-triazol-4-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[3-(1-methylindol-3-yl)-5-(3-oxopiperazin-1-yl)-1,2,4-triazol-4-yl]propyl]acetamide?
The canonical SMILES for N-[3-[3-(1-methylindol-3-yl)-5-(3-oxopiperazin-1-yl)-1,2,4-triazol-4-yl]propyl]acetamide is CC(=O)NCCCn1c(-c2cn(C)c3ccccc23)nnc1N1CCNC(=O)C1.
What is the InChIKey of N-[3-[3-(1-methylindol-3-yl)-5-(3-oxopiperazin-1-yl)-1,2,4-triazol-4-yl]propyl]acetamide?
The InChIKey is ZZCYDNSPQGBFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-14(28)21-8-5-10-27-19(16-12-25(2)17-7-4-3-6-15(16)17)23-24-20(27)26-11-9-22-18(29)13-26/h3-4,6-7,12H,5,8-11,13H2,1-2H3,(H,21,28)(H,22,29).
What are the key properties of N-[3-[3-(1-methylindol-3-yl)-5-(3-oxopiperazin-1-yl)-1,2,4-triazol-4-yl]propyl]acetamide?
N-[3-[3-(1-methylindol-3-yl)-5-(3-oxopiperazin-1-yl)-1,2,4-triazol-4-yl]propyl]acetamide has a molecular weight of 395.47 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(1-methylindol-3-yl)-5-(3-oxopiperazin-1-yl)-1,2,4-triazol-4-yl]propyl]acetamide is sourced from PubChem (CID 167874317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).