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

C21H27N3O2S — CID 16932603

IUPACN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-methylphenyl)oxamide
SMILESCc1ccccc1NC(=O)C(=O)NCC(c1ccsc1)N1CCCCCC1
InChIInChI=1S/C21H27N3O2S/c1-16-8-4-5-9-18(16)23-21(26)20(25)22-14-19(17-10-13-27-15-17)24-11-6-2-3-7-12-24/h4-5,8-10,13,15,19H,2-3,6-7,11-12,14H2,1H3,(H,22,25)(H,23,26)
InChIKeyZAGOOZWFWDZAHC-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.73
Rot. Bonds5

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

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-methylphenyl)oxamide (PubChem CID 16932603) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-methylphenyl)oxamide
PubChem CID16932603
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-methylphenyl)oxamide
SMILESCc1ccccc1NC(=O)C(=O)NCC(c1ccsc1)N1CCCCCC1
InChIInChI=1S/C21H27N3O2S/c1-16-8-4-5-9-18(16)23-21(26)20(25)22-14-19(17-10-13-27-15-17)24-11-6-2-3-7-12-24/h4-5,8-10,13,15,19H,2-3,6-7,11-12,14H2,1H3,(H,22,25)(H,23,26)
InChIKeyZAGOOZWFWDZAHC-UHFFFAOYSA-N
XLogP3.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.73
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-chlorophenyl)oxamide
CID 16932602
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,5-dimethylphenyl)oxamide
CID 16932607
1-[(2S)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-3-(2-methylphenyl)urea
CID 100691485
N'-(2-methoxyphenyl)-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848858
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'-propan-2-yloxamide
CID 16932587
N'-(2,5-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 16932322
N-(2-hydroxy-2-thiophen-3-ylethyl)-N'-(2-methylphenyl)oxamide
CID 90496639
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide
CID 16932562
N'-(2-methoxy-5-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932352
N-(2-phenylethyl)-N'-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848792
N'-(2,5-dimethylphenyl)-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)oxamide
CID 16932512

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-methylphenyl)oxamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-methylphenyl)oxamide (CID 16932603) is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-methylphenyl)oxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-methylphenyl)oxamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-methylphenyl)oxamide is Cc1ccccc1NC(=O)C(=O)NCC(c1ccsc1)N1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-methylphenyl)oxamide?
The InChIKey is ZAGOOZWFWDZAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-16-8-4-5-9-18(16)23-21(26)20(25)22-14-19(17-10-13-27-15-17)24-11-6-2-3-7-12-24/h4-5,8-10,13,15,19H,2-3,6-7,11-12,14H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-methylphenyl)oxamide?
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-methylphenyl)oxamide has a molecular weight of 385.53 g/mol, XLogP of 3.73, 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'-(2-methylphenyl)oxamide is sourced from PubChem (CID 16932603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).