2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

C18H30N8O — CID 42243711

IUPAC2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
SMILESCc1n[nH]c(C)c1CCN(C)C(=O)Cn1nnnc1CN1CCCCCC1
InChIInChI=1S/C18H30N8O/c1-14-16(15(2)20-19-14)8-11-24(3)18(27)13-26-17(21-22-23-26)12-25-9-6-4-5-7-10-25/h4-13H2,1-3H3,(H,19,20)
InChIKeyAFSSLDHSCFNHST-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.09
Rot. Bonds7

About 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide (PubChem CID 42243711) 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-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
PubChem CID42243711
Molecular FormulaC18H30N8O
Molecular Weight374.49 g/mol
Exact Mass374.25
IUPAC Name2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
SMILESCc1n[nH]c(C)c1CCN(C)C(=O)Cn1nnnc1CN1CCCCCC1
InChIInChI=1S/C18H30N8O/c1-14-16(15(2)20-19-14)8-11-24(3)18(27)13-26-17(21-22-23-26)12-25-9-6-4-5-7-10-25/h4-13H2,1-3H3,(H,19,20)
InChIKeyAFSSLDHSCFNHST-UHFFFAOYSA-N
XLogP1.09
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide?
The IUPAC name of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide (CID 42243711) is 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide is Cc1n[nH]c(C)c1CCN(C)C(=O)Cn1nnnc1CN1CCCCCC1.
What is the InChIKey of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide?
The InChIKey is AFSSLDHSCFNHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N8O/c1-14-16(15(2)20-19-14)8-11-24(3)18(27)13-26-17(21-22-23-26)12-25-9-6-4-5-7-10-25/h4-13H2,1-3H3,(H,19,20).
What are the key properties of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide?
2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide has a molecular weight of 374.49 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide is sourced from PubChem (CID 42243711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).