N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,4-difluorophenyl)oxamide

C20H23F2N3O2S — CID 16932567

IUPACN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,4-difluorophenyl)oxamide
SMILESO=C(NCC(c1ccsc1)N1CCCCCC1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H23F2N3O2S/c21-16-6-5-15(11-17(16)22)24-20(27)19(26)23-12-18(14-7-10-28-13-14)25-8-3-1-2-4-9-25/h5-7,10-11,13,18H,1-4,8-9,12H2,(H,23,26)(H,24,27)
InChIKeyNSGYVSSOAFRYKG-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.70
Rot. Bonds5

About N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,4-difluorophenyl)oxamide

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,4-difluorophenyl)oxamide (PubChem CID 16932567) has the molecular formula C20H23F2N3O2S and a molecular weight of 407.49 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,4-difluorophenyl)oxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,4-difluorophenyl)oxamide
PubChem CID16932567
Molecular FormulaC20H23F2N3O2S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,4-difluorophenyl)oxamide
SMILESO=C(NCC(c1ccsc1)N1CCCCCC1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H23F2N3O2S/c21-16-6-5-15(11-17(16)22)24-20(27)19(26)23-12-18(14-7-10-28-13-14)25-8-3-1-2-4-9-25/h5-7,10-11,13,18H,1-4,8-9,12H2,(H,23,26)(H,24,27)
InChIKeyNSGYVSSOAFRYKG-UHFFFAOYSA-N
XLogP3.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,4-difluorophenyl)oxamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,4-difluorophenyl)oxamide (CID 16932567) is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,4-difluorophenyl)oxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,4-difluorophenyl)oxamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,4-difluorophenyl)oxamide is O=C(NCC(c1ccsc1)N1CCCCCC1)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,4-difluorophenyl)oxamide?
The InChIKey is NSGYVSSOAFRYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O2S/c21-16-6-5-15(11-17(16)22)24-20(27)19(26)23-12-18(14-7-10-28-13-14)25-8-3-1-2-4-9-25/h5-7,10-11,13,18H,1-4,8-9,12H2,(H,23,26)(H,24,27).
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,4-difluorophenyl)oxamide?
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,4-difluorophenyl)oxamide has a molecular weight of 407.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,4-difluorophenyl)oxamide is sourced from PubChem (CID 16932567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).