2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carboxamide

C13H18N2OS — CID 75502233

IUPAC2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carboxamide
SMILESNC(=O)N1CCCCCC1/C=C/c1cccs1
InChIInChI=1S/C13H18N2OS/c14-13(16)15-9-3-1-2-5-11(15)7-8-12-6-4-10-17-12/h4,6-8,10-11H,1-3,5,9H2,(H2,14,16)/b8-7+
InChIKeyHWGJRHWNEDBUBO-BQYQJAHWSA-N
MW250.37 g/mol
LogP3.08
Rot. Bonds2

About 2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carboxamide

2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carboxamide (PubChem CID 75502233) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carboxamide.

Molecular Properties

Compound Name2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carboxamide
PubChem CID75502233
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carboxamide
SMILESNC(=O)N1CCCCCC1/C=C/c1cccs1
InChIInChI=1S/C13H18N2OS/c14-13(16)15-9-3-1-2-5-11(15)7-8-12-6-4-10-17-12/h4,6-8,10-11H,1-3,5,9H2,(H2,14,16)/b8-7+
InChIKeyHWGJRHWNEDBUBO-BQYQJAHWSA-N
XLogP3.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]furan-2-carboxylic acid
CID 120552822
5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyrrolidin-2-one
CID 86787404
6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid
CID 120552827
1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid
CID 77047168
(E)-3-thiophen-2-yl-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 117054526
(E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 6048868
1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 51163837
(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-en-1-one
CID 19558925
4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674341
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 134029930
(E)-N-cyclopentyl-3-thiophen-2-ylprop-2-enamide
CID 2164351
5-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridine-3-carboxamide
CID 75501574

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carboxamide?
The IUPAC name of 2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carboxamide (CID 75502233) is 2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carboxamide.
What is the SMILES notation for 2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carboxamide?
The canonical SMILES for 2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carboxamide is NC(=O)N1CCCCCC1/C=C/c1cccs1.
What is the InChIKey of 2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carboxamide?
The InChIKey is HWGJRHWNEDBUBO-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H18N2OS/c14-13(16)15-9-3-1-2-5-11(15)7-8-12-6-4-10-17-12/h4,6-8,10-11H,1-3,5,9H2,(H2,14,16)/b8-7+.
What are the key properties of 2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carboxamide?
2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carboxamide has a molecular weight of 250.37 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carboxamide is sourced from PubChem (CID 75502233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).