2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide

C18H30N8O — CID 25278051

IUPAC2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
SMILESCc1cc(C)n(CCCNC(=O)Cn2nnnc2CN2CCCCCC2)n1
InChIInChI=1S/C18H30N8O/c1-15-12-16(2)25(21-15)11-7-8-19-18(27)14-26-17(20-22-23-26)13-24-9-5-3-4-6-10-24/h12H,3-11,13-14H2,1-2H3,(H,19,27)
InChIKeyHISMUOUZYIEFIJ-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.07
Rot. Bonds8

About 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide

2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide (PubChem CID 25278051) has the molecular formula C18H30N8O and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
PubChem CID25278051
Molecular FormulaC18H30N8O
Molecular Weight374.49 g/mol
Exact Mass374.25
IUPAC Name2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
SMILESCc1cc(C)n(CCCNC(=O)Cn2nnnc2CN2CCCCCC2)n1
InChIInChI=1S/C18H30N8O/c1-15-12-16(2)25(21-15)11-7-8-19-18(27)14-26-17(20-22-23-26)13-24-9-5-3-4-6-10-24/h12H,3-11,13-14H2,1-2H3,(H,19,27)
InChIKeyHISMUOUZYIEFIJ-UHFFFAOYSA-N
XLogP1.07
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.07
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
The IUPAC name of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide (CID 25278051) is 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide is Cc1cc(C)n(CCCNC(=O)Cn2nnnc2CN2CCCCCC2)n1.
What is the InChIKey of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
The InChIKey is HISMUOUZYIEFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N8O/c1-15-12-16(2)25(21-15)11-7-8-19-18(27)14-26-17(20-22-23-26)13-24-9-5-3-4-6-10-24/h12H,3-11,13-14H2,1-2H3,(H,19,27).
What are the key properties of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide has a molecular weight of 374.49 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide is sourced from PubChem (CID 25278051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).