N-[(2,4-dimethoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine;phenylboronic acid

C25H28BN3O4S — CID 144912692

IUPACN-[(2,4-dimethoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine;phenylboronic acid
SMILESCOc1ccc(CNc2nc(Cc3ccc(C)cc3)ns2)c(OC)c1.OB(O)c1ccccc1
InChIInChI=1S/C19H21N3O2S.C6H7BO2/c1-13-4-6-14(7-5-13)10-18-21-19(25-22-18)20-12-15-8-9-16(23-2)11-17(15)24-3;8-7(9)6-4-2-1-3-5-6/h4-9,11H,10,12H2,1-3H3,(H,20,21,22);1-5,8-9H
InChIKeyIHJUPIIXROGQHQ-UHFFFAOYSA-N
MW477.40 g/mol
LogP3.43
Rot. Bonds8

About N-[(2,4-dimethoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine;phenylboronic acid

N-[(2,4-dimethoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine;phenylboronic acid (PubChem CID 144912692) has the molecular formula C25H28BN3O4S and a molecular weight of 477.40 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine;phenylboronic acid.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine;phenylboronic acid
PubChem CID144912692
Molecular FormulaC25H28BN3O4S
Molecular Weight477.40 g/mol
Exact Mass477.19
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine;phenylboronic acid
SMILESCOc1ccc(CNc2nc(Cc3ccc(C)cc3)ns2)c(OC)c1.OB(O)c1ccccc1
InChIInChI=1S/C19H21N3O2S.C6H7BO2/c1-13-4-6-14(7-5-13)10-18-21-19(25-22-18)20-12-15-8-9-16(23-2)11-17(15)24-3;8-7(9)6-4-2-1-3-5-6/h4-9,11H,10,12H2,1-3H3,(H,20,21,22);1-5,8-9H
InChIKeyIHJUPIIXROGQHQ-UHFFFAOYSA-N
XLogP3.43
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine
CID 63363217
5-N-[(2,4-dimethoxyphenyl)methyl]-3-N-(3-methoxypropyl)-1,2,4-thiadiazole-3,5-diamine
CID 142434981
N-ethyl-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65269206
3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 133352107
N-[(2,4-dimethoxyphenyl)methyl]-1,2-thiazol-5-amine
CID 66652908
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
N-(2,4-dimethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4692021
2-(2,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 9428047
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylaniline
CID 775191
2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-6-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
CID 151406675
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 3946128
5-benzyl-4-(2,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 72707053

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine;phenylboronic acid?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine;phenylboronic acid (CID 144912692) is N-[(2,4-dimethoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine;phenylboronic acid.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine;phenylboronic acid?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine;phenylboronic acid is COc1ccc(CNc2nc(Cc3ccc(C)cc3)ns2)c(OC)c1.OB(O)c1ccccc1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine;phenylboronic acid?
The InChIKey is IHJUPIIXROGQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S.C6H7BO2/c1-13-4-6-14(7-5-13)10-18-21-19(25-22-18)20-12-15-8-9-16(23-2)11-17(15)24-3;8-7(9)6-4-2-1-3-5-6/h4-9,11H,10,12H2,1-3H3,(H,20,21,22);1-5,8-9H.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine;phenylboronic acid?
N-[(2,4-dimethoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine;phenylboronic acid has a molecular weight of 477.40 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine;phenylboronic acid is sourced from PubChem (CID 144912692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).