N-(furan-2-ylmethyl)-N'-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]oxamide

C23H21N5O4S — CID 42176214

IUPACN-(furan-2-ylmethyl)-N'-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]oxamide
SMILESCOc1ccc(N(C)c2nnc(-c3ccc(NC(=O)C(=O)NCc4ccco4)cc3)s2)cc1
InChIInChI=1S/C23H21N5O4S/c1-28(17-9-11-18(31-2)12-10-17)23-27-26-22(33-23)15-5-7-16(8-6-15)25-21(30)20(29)24-14-19-4-3-13-32-19/h3-13H,14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyPANPRMIJNSCLHI-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.83
Rot. Bonds7

About N-(furan-2-ylmethyl)-N'-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]oxamide

N-(furan-2-ylmethyl)-N'-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]oxamide (PubChem CID 42176214) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N'-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]oxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N'-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]oxamide
PubChem CID42176214
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC NameN-(furan-2-ylmethyl)-N'-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]oxamide
SMILESCOc1ccc(N(C)c2nnc(-c3ccc(NC(=O)C(=O)NCc4ccco4)cc3)s2)cc1
InChIInChI=1S/C23H21N5O4S/c1-28(17-9-11-18(31-2)12-10-17)23-27-26-22(33-23)15-5-7-16(8-6-15)25-21(30)20(29)24-14-19-4-3-13-32-19/h3-13H,14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyPANPRMIJNSCLHI-UHFFFAOYSA-N
XLogP3.83
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(dimethylamino)phenyl]-N-(furan-2-ylmethyl)oxamide
CID 3148860
N-(furan-2-ylmethyl)-2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetamide
CID 9222820
N'-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)oxamide
CID 2247281
N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)-2-oxoacetamide
CID 94272659
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(4-methoxyphenyl)oxamide
CID 90605215
N'-(furan-2-ylmethyl)-N-[2-(4-methoxyphenoxy)ethyl]oxamide
CID 108517692
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824755
1-N-(furan-2-ylmethyl)-1-N'-(4-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108974663
N-(furan-2-ylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 9458134
ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate
CID 3122901
4-N-(furan-2-ylmethyl)-2-N-(4-methoxyphenyl)pyridine-2,4-dicarboxamide
CID 109085096
N-(furan-2-ylmethyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]oxamide
CID 124878229

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N'-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]oxamide?
The IUPAC name of N-(furan-2-ylmethyl)-N'-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]oxamide (CID 42176214) is N-(furan-2-ylmethyl)-N'-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]oxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N'-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]oxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N'-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]oxamide is COc1ccc(N(C)c2nnc(-c3ccc(NC(=O)C(=O)NCc4ccco4)cc3)s2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-N'-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]oxamide?
The InChIKey is PANPRMIJNSCLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-28(17-9-11-18(31-2)12-10-17)23-27-26-22(33-23)15-5-7-16(8-6-15)25-21(30)20(29)24-14-19-4-3-13-32-19/h3-13H,14H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of N-(furan-2-ylmethyl)-N'-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]oxamide?
N-(furan-2-ylmethyl)-N'-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]oxamide has a molecular weight of 463.52 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N'-[4-[5-(4-methoxy-N-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]oxamide is sourced from PubChem (CID 42176214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).