N'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide

C21H26ClN3O2S — CID 40857959

IUPACN'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccsc1)N1CCCCCC1
InChIInChI=1S/C21H26ClN3O2S/c22-18-7-5-16(6-8-18)13-23-20(26)21(27)24-14-19(17-9-12-28-15-17)25-10-3-1-2-4-11-25/h5-9,12,15,19H,1-4,10-11,13-14H2,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyRQZSBVWIXSNQNZ-IBGZPJMESA-N
MW419.98 g/mol
LogP3.75
Rot. Bonds6

About N'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide

N'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide (PubChem CID 40857959) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is N'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide
PubChem CID40857959
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC NameN'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccsc1)N1CCCCCC1
InChIInChI=1S/C21H26ClN3O2S/c22-18-7-5-16(6-8-18)13-23-20(26)21(27)24-14-19(17-9-12-28-15-17)25-10-3-1-2-4-11-25/h5-9,12,15,19H,1-4,10-11,13-14H2,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyRQZSBVWIXSNQNZ-IBGZPJMESA-N
XLogP3.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 53.75
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-[(4-chlorophenyl)methyl]-N'-(2-morpholin-4-yl-2-thiophen-3-ylethyl)oxamide
CID 16932433
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848634
2-(4-chlorophenyl)-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)acetamide
CID 16931253
N-[(2-chlorophenyl)methyl]-N'-(2-piperidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932218
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-chlorobenzamide
CID 16931789
N'-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 16932556
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide
CID 16932587
1-(4-chlorophenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea
CID 42551596
N'-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 40848684
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-chlorophenyl)oxamide
CID 16932602
2-(4-chlorophenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide
CID 30604637
N-(2-phenylethyl)-N'-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848792

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide?
The IUPAC name of N'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide (CID 40857959) is N'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide.
What is the SMILES notation for N'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide?
The canonical SMILES for N'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide is O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccsc1)N1CCCCCC1.
What is the InChIKey of N'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide?
The InChIKey is RQZSBVWIXSNQNZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26ClN3O2S/c22-18-7-5-16(6-8-18)13-23-20(26)21(27)24-14-19(17-9-12-28-15-17)25-10-3-1-2-4-11-25/h5-9,12,15,19H,1-4,10-11,13-14H2,(H,23,26)(H,24,27)/t19-/m0/s1.
What are the key properties of N'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide?
N'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide has a molecular weight of 419.98 g/mol, XLogP of 3.75, 6 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-[(4-chlorophenyl)methyl]oxamide is sourced from PubChem (CID 40857959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).