N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide

C20H24FN3O2S — CID 40858311

IUPACN-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide
SMILESO=C(NC[C@@H](c1ccsc1)N1CCCCCC1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H24FN3O2S/c21-16-6-5-7-17(12-16)23-20(26)19(25)22-13-18(15-8-11-27-14-15)24-9-3-1-2-4-10-24/h5-8,11-12,14,18H,1-4,9-10,13H2,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyVRXUZOBOARPVID-SFHVURJKSA-N
MW389.50 g/mol
LogP3.56
Rot. Bonds5

About N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide

N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide (PubChem CID 40858311) has the molecular formula C20H24FN3O2S and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide.

Molecular Properties

Compound NameN-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide
PubChem CID40858311
Molecular FormulaC20H24FN3O2S
Molecular Weight389.50 g/mol
Exact Mass389.16
IUPAC NameN-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide
SMILESO=C(NC[C@@H](c1ccsc1)N1CCCCCC1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H24FN3O2S/c21-16-6-5-7-17(12-16)23-20(26)19(25)22-13-18(15-8-11-27-14-15)24-9-3-1-2-4-10-24/h5-8,11-12,14,18H,1-4,9-10,13H2,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyVRXUZOBOARPVID-SFHVURJKSA-N
XLogP3.56
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3-methoxyphenyl)-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932195
N'-(3-methoxyphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932385
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide
CID 16932562
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide
CID 16932538
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-chlorophenyl)oxamide
CID 16932602
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848634
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide
CID 40847938
N'-(4-nitrophenyl)-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932143
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 16932603
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide
CID 16932587
N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide
CID 16932326
N'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40890634

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide?
The IUPAC name of N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide (CID 40858311) is N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide.
What is the SMILES notation for N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide?
The canonical SMILES for N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide is O=C(NC[C@@H](c1ccsc1)N1CCCCCC1)C(=O)Nc1cccc(F)c1.
What is the InChIKey of N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide?
The InChIKey is VRXUZOBOARPVID-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24FN3O2S/c21-16-6-5-7-17(12-16)23-20(26)19(25)22-13-18(15-8-11-27-14-15)24-9-3-1-2-4-10-24/h5-8,11-12,14,18H,1-4,9-10,13H2,(H,22,25)(H,23,26)/t18-/m0/s1.
What are the key properties of N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide?
N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide has a molecular weight of 389.50 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide is sourced from PubChem (CID 40858311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).