5-N-[(4-butoxyphenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide

C22H24N4O4S — CID 46353697

IUPAC5-N-[(4-butoxyphenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESCCCCOc1ccc(CNC(=O)c2nnc(C(=O)Nc3ccc(OC)cc3)s2)cc1
InChIInChI=1S/C22H24N4O4S/c1-3-4-13-30-18-9-5-15(6-10-18)14-23-19(27)21-25-26-22(31-21)20(28)24-16-7-11-17(29-2)12-8-16/h5-12H,3-4,13-14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyBLPAGDMHEQLOTC-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.91
Rot. Bonds10

About 5-N-[(4-butoxyphenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide

5-N-[(4-butoxyphenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide (PubChem CID 46353697) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 5-N-[(4-butoxyphenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[(4-butoxyphenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
PubChem CID46353697
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name5-N-[(4-butoxyphenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESCCCCOc1ccc(CNC(=O)c2nnc(C(=O)Nc3ccc(OC)cc3)s2)cc1
InChIInChI=1S/C22H24N4O4S/c1-3-4-13-30-18-9-5-15(6-10-18)14-23-19(27)21-25-26-22(31-21)20(28)24-16-7-11-17(29-2)12-8-16/h5-12H,3-4,13-14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyBLPAGDMHEQLOTC-UHFFFAOYSA-N
XLogP3.91
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-butoxyphenyl)-N-[(4-methoxyphenyl)methyl]oxamide
CID 2194197
5-N-[(3-fluorophenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353695
5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353635
2-N-(4-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353728
2-N-(4-fluorophenyl)-5-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353780
5-N-[(2-chlorophenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353628
N-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332692
5-[4-(benzylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320073
N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101
N-(4-hexoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 4939326
5-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330813
N-benzyl-4-[(4-heptoxybenzoyl)amino]benzamide
CID 43887413

Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-butoxyphenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The IUPAC name of 5-N-[(4-butoxyphenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide (CID 46353697) is 5-N-[(4-butoxyphenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[(4-butoxyphenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The canonical SMILES for 5-N-[(4-butoxyphenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide is CCCCOc1ccc(CNC(=O)c2nnc(C(=O)Nc3ccc(OC)cc3)s2)cc1.
What is the InChIKey of 5-N-[(4-butoxyphenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The InChIKey is BLPAGDMHEQLOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-3-4-13-30-18-9-5-15(6-10-18)14-23-19(27)21-25-26-22(31-21)20(28)24-16-7-11-17(29-2)12-8-16/h5-12H,3-4,13-14H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 5-N-[(4-butoxyphenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
5-N-[(4-butoxyphenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide has a molecular weight of 440.53 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-butoxyphenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide is sourced from PubChem (CID 46353697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).