2-methyl-N-(2-methylpropyl)-1-(3-methylthiophene-2-carbonyl)azepane-2-carboxamide

C18H28N2O2S — CID 46943470

IUPAC2-methyl-N-(2-methylpropyl)-1-(3-methylthiophene-2-carbonyl)azepane-2-carboxamide
SMILESCc1ccsc1C(=O)N1CCCCCC1(C)C(=O)NCC(C)C
InChIInChI=1S/C18H28N2O2S/c1-13(2)12-19-17(22)18(4)9-6-5-7-10-20(18)16(21)15-14(3)8-11-23-15/h8,11,13H,5-7,9-10,12H2,1-4H3,(H,19,22)
InChIKeyVYBSSBYDEGOQSC-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.60
Rot. Bonds4

About 2-methyl-N-(2-methylpropyl)-1-(3-methylthiophene-2-carbonyl)azepane-2-carboxamide

2-methyl-N-(2-methylpropyl)-1-(3-methylthiophene-2-carbonyl)azepane-2-carboxamide (PubChem CID 46943470) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 2-methyl-N-(2-methylpropyl)-1-(3-methylthiophene-2-carbonyl)azepane-2-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(2-methylpropyl)-1-(3-methylthiophene-2-carbonyl)azepane-2-carboxamide
PubChem CID46943470
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name2-methyl-N-(2-methylpropyl)-1-(3-methylthiophene-2-carbonyl)azepane-2-carboxamide
SMILESCc1ccsc1C(=O)N1CCCCCC1(C)C(=O)NCC(C)C
InChIInChI=1S/C18H28N2O2S/c1-13(2)12-19-17(22)18(4)9-6-5-7-10-20(18)16(21)15-14(3)8-11-23-15/h8,11,13H,5-7,9-10,12H2,1-4H3,(H,19,22)
InChIKeyVYBSSBYDEGOQSC-UHFFFAOYSA-N
XLogP3.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylpropyl)-1-(3-methylthiophene-2-carbonyl)azepane-2-carboxamide?
The IUPAC name of 2-methyl-N-(2-methylpropyl)-1-(3-methylthiophene-2-carbonyl)azepane-2-carboxamide (CID 46943470) is 2-methyl-N-(2-methylpropyl)-1-(3-methylthiophene-2-carbonyl)azepane-2-carboxamide.
What is the SMILES notation for 2-methyl-N-(2-methylpropyl)-1-(3-methylthiophene-2-carbonyl)azepane-2-carboxamide?
The canonical SMILES for 2-methyl-N-(2-methylpropyl)-1-(3-methylthiophene-2-carbonyl)azepane-2-carboxamide is Cc1ccsc1C(=O)N1CCCCCC1(C)C(=O)NCC(C)C.
What is the InChIKey of 2-methyl-N-(2-methylpropyl)-1-(3-methylthiophene-2-carbonyl)azepane-2-carboxamide?
The InChIKey is VYBSSBYDEGOQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-13(2)12-19-17(22)18(4)9-6-5-7-10-20(18)16(21)15-14(3)8-11-23-15/h8,11,13H,5-7,9-10,12H2,1-4H3,(H,19,22).
What are the key properties of 2-methyl-N-(2-methylpropyl)-1-(3-methylthiophene-2-carbonyl)azepane-2-carboxamide?
2-methyl-N-(2-methylpropyl)-1-(3-methylthiophene-2-carbonyl)azepane-2-carboxamide has a molecular weight of 336.50 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylpropyl)-1-(3-methylthiophene-2-carbonyl)azepane-2-carboxamide is sourced from PubChem (CID 46943470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).