N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide

C22H29N3O2S — CID 16932538

IUPACN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide
SMILESCc1cc(C)cc(NC(=O)C(=O)NCC(c2ccsc2)N2CCCCCC2)c1
InChIInChI=1S/C22H29N3O2S/c1-16-11-17(2)13-19(12-16)24-22(27)21(26)23-14-20(18-7-10-28-15-18)25-8-5-3-4-6-9-25/h7,10-13,15,20H,3-6,8-9,14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyDVTSCWVIDSRONW-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.04
Rot. Bonds5

About N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide (PubChem CID 16932538) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide
PubChem CID16932538
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide
SMILESCc1cc(C)cc(NC(=O)C(=O)NCC(c2ccsc2)N2CCCCCC2)c1
InChIInChI=1S/C22H29N3O2S/c1-16-11-17(2)13-19(12-16)24-22(27)21(26)23-14-20(18-7-10-28-15-18)25-8-5-3-4-6-9-25/h7,10-13,15,20H,3-6,8-9,14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyDVTSCWVIDSRONW-UHFFFAOYSA-N
XLogP4.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.04
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-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,5-dimethylphenyl)oxamide
CID 16932607
N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide
CID 40858311
N'-(3-methoxyphenyl)-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932195
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'-(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-chlorophenyl)oxamide
CID 16932602
1-(4-methylphenyl)-3-(2-piperidin-1-yl-2-thiophen-3-ylethyl)urea
CID 16931316
N'-(4-nitrophenyl)-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932143
N'-(2-methoxy-5-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932352
N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 30605747
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide
CID 16932562

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide (CID 16932538) is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide is Cc1cc(C)cc(NC(=O)C(=O)NCC(c2ccsc2)N2CCCCCC2)c1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide?
The InChIKey is DVTSCWVIDSRONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-16-11-17(2)13-19(12-16)24-22(27)21(26)23-14-20(18-7-10-28-15-18)25-8-5-3-4-6-9-25/h7,10-13,15,20H,3-6,8-9,14H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide?
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide has a molecular weight of 399.56 g/mol, XLogP of 4.04, 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'-(3,5-dimethylphenyl)oxamide is sourced from PubChem (CID 16932538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).