N-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide

C19H25N3O4S — CID 90584498

IUPACN-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
SMILESCOC1(CNC(=O)C(=O)Nc2cccc(N3CCCCC3=O)c2)CCSC1
InChIInChI=1S/C19H25N3O4S/c1-26-19(8-10-27-13-19)12-20-17(24)18(25)21-14-5-4-6-15(11-14)22-9-3-2-7-16(22)23/h4-6,11H,2-3,7-10,12-13H2,1H3,(H,20,24)(H,21,25)
InChIKeyQOPGABZAUIKQHB-UHFFFAOYSA-N
MW391.49 g/mol
LogP1.78
Rot. Bonds5

About N-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide

N-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide (PubChem CID 90584498) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is N-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide.

Molecular Properties

Compound NameN-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
PubChem CID90584498
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC NameN-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
SMILESCOC1(CNC(=O)C(=O)Nc2cccc(N3CCCCC3=O)c2)CCSC1
InChIInChI=1S/C19H25N3O4S/c1-26-19(8-10-27-13-19)12-20-17(24)18(25)21-14-5-4-6-15(11-14)22-9-3-2-7-16(22)23/h4-6,11H,2-3,7-10,12-13H2,1H3,(H,20,24)(H,21,25)
InChIKeyQOPGABZAUIKQHB-UHFFFAOYSA-N
XLogP1.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-(2-oxopiperidin-1-yl)phenyl]-N-propyloxamide
CID 30679921
N'-(3-methoxyphenyl)-N-[(3-methoxythiolan-3-yl)methyl]oxamide
CID 90584455
N-[(4-morpholin-4-ylthian-4-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 139028076
N-[(4-methylphenyl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 18584462
N-benzyl-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 18584460
N-[2-(dimethylamino)ethyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584414
N-[(2R)-2-hydroxy-2-phenylpropyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 95368106
N-[[(3S)-3-methoxythiolan-3-yl]methyl]-N'-pyridin-3-yloxamide
CID 97414759
N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 100730430
1-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopiperidin-1-yl)phenyl]urea
CID 34700461
N-[(3-methoxythiolan-3-yl)methyl]-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide
CID 71804932
N-(4-methylphenyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679439

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide?
The IUPAC name of N-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide (CID 90584498) is N-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide.
What is the SMILES notation for N-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide?
The canonical SMILES for N-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide is COC1(CNC(=O)C(=O)Nc2cccc(N3CCCCC3=O)c2)CCSC1.
What is the InChIKey of N-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide?
The InChIKey is QOPGABZAUIKQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-26-19(8-10-27-13-19)12-20-17(24)18(25)21-14-5-4-6-15(11-14)22-9-3-2-7-16(22)23/h4-6,11H,2-3,7-10,12-13H2,1H3,(H,20,24)(H,21,25).
What are the key properties of N-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide?
N-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide has a molecular weight of 391.49 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide is sourced from PubChem (CID 90584498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).