N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(1-phenylethyl)oxamide

C20H20N2O3S2 — CID 121133968

IUPACN-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(1-phenylethyl)oxamide
SMILESCC(NC(=O)C(=O)NCc1ccc(C(O)c2ccsc2)s1)c1ccccc1
InChIInChI=1S/C20H20N2O3S2/c1-13(14-5-3-2-4-6-14)22-20(25)19(24)21-11-16-7-8-17(27-16)18(23)15-9-10-26-12-15/h2-10,12-13,18,23H,11H2,1H3,(H,21,24)(H,22,25)
InChIKeyVIIFGPFHSNFTGM-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.38
Rot. Bonds6

About N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(1-phenylethyl)oxamide

N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(1-phenylethyl)oxamide (PubChem CID 121133968) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(1-phenylethyl)oxamide.

Molecular Properties

Compound NameN-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(1-phenylethyl)oxamide
PubChem CID121133968
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC NameN-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(1-phenylethyl)oxamide
SMILESCC(NC(=O)C(=O)NCc1ccc(C(O)c2ccsc2)s1)c1ccccc1
InChIInChI=1S/C20H20N2O3S2/c1-13(14-5-3-2-4-6-14)22-20(25)19(24)21-11-16-7-8-17(27-16)18(23)15-9-10-26-12-15/h2-10,12-13,18,23H,11H2,1H3,(H,21,24)(H,22,25)
InChIKeyVIIFGPFHSNFTGM-UHFFFAOYSA-N
XLogP3.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 121133990
N-[2-(dimethylamino)ethyl]-N'-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 121134021
N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 99981562
N'-(3,5-dimethylphenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 121133966
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 121133957
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2-methylsulfanylbenzamide
CID 121133764
2-(2-chlorophenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]acetamide
CID 121133766
2-benzylsulfanyl-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]acetamide
CID 121133787
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]cyclopropanecarboxamide
CID 121133703
N'-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N-prop-2-enyloxamide
CID 121134301
1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea
CID 99882742
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 121134004

Frequently Asked Questions

What is the IUPAC name of N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(1-phenylethyl)oxamide?
The IUPAC name of N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(1-phenylethyl)oxamide (CID 121133968) is N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(1-phenylethyl)oxamide.
What is the SMILES notation for N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(1-phenylethyl)oxamide?
The canonical SMILES for N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(1-phenylethyl)oxamide is CC(NC(=O)C(=O)NCc1ccc(C(O)c2ccsc2)s1)c1ccccc1.
What is the InChIKey of N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(1-phenylethyl)oxamide?
The InChIKey is VIIFGPFHSNFTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-13(14-5-3-2-4-6-14)22-20(25)19(24)21-11-16-7-8-17(27-16)18(23)15-9-10-26-12-15/h2-10,12-13,18,23H,11H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(1-phenylethyl)oxamide?
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(1-phenylethyl)oxamide has a molecular weight of 400.53 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(1-phenylethyl)oxamide is sourced from PubChem (CID 121133968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).