N-(2-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

C22H19N3OS — CID 25187355

IUPACN-(2-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccccc1Nc1nnc(COc2ccc(-c3ccccc3)cc2)s1
InChIInChI=1S/C22H19N3OS/c1-16-7-5-6-10-20(16)23-22-25-24-21(27-22)15-26-19-13-11-18(12-14-19)17-8-3-2-4-9-17/h2-14H,15H2,1H3,(H,23,25)
InChIKeyLMSUHWZDWDNXOU-UHFFFAOYSA-N
MW373.48 g/mol
LogP5.84
Rot. Bonds6

About N-(2-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

N-(2-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 25187355) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is N-(2-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID25187355
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC NameN-(2-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccccc1Nc1nnc(COc2ccc(-c3ccccc3)cc2)s1
InChIInChI=1S/C22H19N3OS/c1-16-7-5-6-10-20(16)23-22-25-24-21(27-22)15-26-19-13-11-18(12-14-19)17-8-3-2-4-9-17/h2-14H,15H2,1H3,(H,23,25)
InChIKeyLMSUHWZDWDNXOU-UHFFFAOYSA-N
XLogP5.84
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (CID 25187355) is N-(2-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is Cc1ccccc1Nc1nnc(COc2ccc(-c3ccccc3)cc2)s1.
What is the InChIKey of N-(2-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is LMSUHWZDWDNXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-16-7-5-6-10-20(16)23-22-25-24-21(27-22)15-26-19-13-11-18(12-14-19)17-8-3-2-4-9-17/h2-14H,15H2,1H3,(H,23,25).
What are the key properties of N-(2-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
N-(2-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 373.48 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 25187355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).