N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylazepane-1-carboxamide

C18H21FN2OS — CID 22586943

IUPACN-[(4-fluorophenyl)methyl]-2-thiophen-2-ylazepane-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCCCCC1c1cccs1
InChIInChI=1S/C18H21FN2OS/c19-15-9-7-14(8-10-15)13-20-18(22)21-11-3-1-2-5-16(21)17-6-4-12-23-17/h4,6-10,12,16H,1-3,5,11,13H2,(H,20,22)
InChIKeyYTXDUEANWMMRJX-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.71
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylazepane-1-carboxamide

N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylazepane-1-carboxamide (PubChem CID 22586943) has the molecular formula C18H21FN2OS and a molecular weight of 332.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-thiophen-2-ylazepane-1-carboxamide
PubChem CID22586943
Molecular FormulaC18H21FN2OS
Molecular Weight332.44 g/mol
Exact Mass332.14
IUPAC NameN-[(4-fluorophenyl)methyl]-2-thiophen-2-ylazepane-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCCCCC1c1cccs1
InChIInChI=1S/C18H21FN2OS/c19-15-9-7-14(8-10-15)13-20-18(22)21-11-3-1-2-5-16(21)17-6-4-12-23-17/h4,6-10,12,16H,1-3,5,11,13H2,(H,20,22)
InChIKeyYTXDUEANWMMRJX-UHFFFAOYSA-N
XLogP4.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylazepane-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylazepane-1-carboxamide (CID 22586943) is N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylazepane-1-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylazepane-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylazepane-1-carboxamide is O=C(NCc1ccc(F)cc1)N1CCCCCC1c1cccs1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylazepane-1-carboxamide?
The InChIKey is YTXDUEANWMMRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2OS/c19-15-9-7-14(8-10-15)13-20-18(22)21-11-3-1-2-5-16(21)17-6-4-12-23-17/h4,6-10,12,16H,1-3,5,11,13H2,(H,20,22).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylazepane-1-carboxamide?
N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylazepane-1-carboxamide has a molecular weight of 332.44 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylazepane-1-carboxamide is sourced from PubChem (CID 22586943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).