N'-(3,5-dimethylphenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide

C20H20N2O3S2 — CID 121133966

IUPACN'-(3,5-dimethylphenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide
SMILESCc1cc(C)cc(NC(=O)C(=O)NCc2ccc(C(O)c3ccsc3)s2)c1
InChIInChI=1S/C20H20N2O3S2/c1-12-7-13(2)9-15(8-12)22-20(25)19(24)21-10-16-3-4-17(27-16)18(23)14-5-6-26-11-14/h3-9,11,18,23H,10H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyLORTYWOMLSBEFT-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.76
Rot. Bonds5

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

N'-(3,5-dimethylphenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide (PubChem CID 121133966) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N'-(3,5-dimethylphenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(3,5-dimethylphenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide
PubChem CID121133966
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC NameN'-(3,5-dimethylphenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide
SMILESCc1cc(C)cc(NC(=O)C(=O)NCc2ccc(C(O)c3ccsc3)s2)c1
InChIInChI=1S/C20H20N2O3S2/c1-12-7-13(2)9-15(8-12)22-20(25)19(24)21-10-16-3-4-17(27-16)18(23)14-5-6-26-11-14/h3-9,11,18,23H,10H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyLORTYWOMLSBEFT-UHFFFAOYSA-N
XLogP3.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.76
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'-(3-methylphenyl)oxamide
CID 121133957
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 121134004
N-[2-(dimethylamino)ethyl]-N'-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 121134021
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N'-(1-phenylethyl)oxamide
CID 121133968
1-(3,5-dimethylphenyl)-3-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]urea
CID 121134389
N'-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 121133990
N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 97106555
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2,4,6-trimethylphenyl)oxamide
CID 121134338
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]cyclopropanecarboxamide
CID 121133703
1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea
CID 99882742
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3,4-dimethoxybenzamide
CID 121133783
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2-methylsulfanylbenzamide
CID 121133764

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethylphenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide?
The IUPAC name of N'-(3,5-dimethylphenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide (CID 121133966) is N'-(3,5-dimethylphenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(3,5-dimethylphenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide?
The canonical SMILES for N'-(3,5-dimethylphenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide is Cc1cc(C)cc(NC(=O)C(=O)NCc2ccc(C(O)c3ccsc3)s2)c1.
What is the InChIKey of N'-(3,5-dimethylphenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide?
The InChIKey is LORTYWOMLSBEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-12-7-13(2)9-15(8-12)22-20(25)19(24)21-10-16-3-4-17(27-16)18(23)14-5-6-26-11-14/h3-9,11,18,23H,10H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N'-(3,5-dimethylphenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide?
N'-(3,5-dimethylphenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide has a molecular weight of 400.53 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylphenyl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide is sourced from PubChem (CID 121133966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).