N-[1-(1-methylimidazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)azepane-1-carboxamide

C18H26N4OS — CID 166244027

IUPACN-[1-(1-methylimidazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)azepane-1-carboxamide
SMILESCC(NC(=O)N1CCCCCC1Cc1cccs1)c1nccn1C
InChIInChI=1S/C18H26N4OS/c1-14(17-19-9-11-21(17)2)20-18(23)22-10-5-3-4-7-15(22)13-16-8-6-12-24-16/h6,8-9,11-12,14-15H,3-5,7,10,13H2,1-2H3,(H,20,23)
InChIKeyAHGMIPUPHCUOPU-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.74
Rot. Bonds4

About N-[1-(1-methylimidazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)azepane-1-carboxamide

N-[1-(1-methylimidazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)azepane-1-carboxamide (PubChem CID 166244027) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is N-[1-(1-methylimidazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1-methylimidazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)azepane-1-carboxamide
PubChem CID166244027
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC NameN-[1-(1-methylimidazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)azepane-1-carboxamide
SMILESCC(NC(=O)N1CCCCCC1Cc1cccs1)c1nccn1C
InChIInChI=1S/C18H26N4OS/c1-14(17-19-9-11-21(17)2)20-18(23)22-10-5-3-4-7-15(22)13-16-8-6-12-24-16/h6,8-9,11-12,14-15H,3-5,7,10,13H2,1-2H3,(H,20,23)
InChIKeyAHGMIPUPHCUOPU-UHFFFAOYSA-N
XLogP3.74
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylimidazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)azepane-1-carboxamide?
The IUPAC name of N-[1-(1-methylimidazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)azepane-1-carboxamide (CID 166244027) is N-[1-(1-methylimidazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)azepane-1-carboxamide.
What is the SMILES notation for N-[1-(1-methylimidazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)azepane-1-carboxamide?
The canonical SMILES for N-[1-(1-methylimidazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)azepane-1-carboxamide is CC(NC(=O)N1CCCCCC1Cc1cccs1)c1nccn1C.
What is the InChIKey of N-[1-(1-methylimidazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)azepane-1-carboxamide?
The InChIKey is AHGMIPUPHCUOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-14(17-19-9-11-21(17)2)20-18(23)22-10-5-3-4-7-15(22)13-16-8-6-12-24-16/h6,8-9,11-12,14-15H,3-5,7,10,13H2,1-2H3,(H,20,23).
What are the key properties of N-[1-(1-methylimidazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)azepane-1-carboxamide?
N-[1-(1-methylimidazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)azepane-1-carboxamide has a molecular weight of 346.50 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylimidazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)azepane-1-carboxamide is sourced from PubChem (CID 166244027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).