[3-methyl-4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]-phenylmethanone

C24H21N3O2S — CID 10982591

IUPAC[3-methyl-4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]-phenylmethanone
SMILESCc1ccc(Nc2nnc(COc3ccc(C(=O)c4ccccc4)cc3C)s2)cc1
InChIInChI=1S/C24H21N3O2S/c1-16-8-11-20(12-9-16)25-24-27-26-22(30-24)15-29-21-13-10-19(14-17(21)2)23(28)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,25,27)
InChIKeyXBRNHXBQMDBJGK-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.71
Rot. Bonds7

About [3-methyl-4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]-phenylmethanone

[3-methyl-4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]-phenylmethanone (PubChem CID 10982591) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is [3-methyl-4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-methyl-4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]-phenylmethanone
PubChem CID10982591
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name[3-methyl-4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]-phenylmethanone
SMILESCc1ccc(Nc2nnc(COc3ccc(C(=O)c4ccccc4)cc3C)s2)cc1
InChIInChI=1S/C24H21N3O2S/c1-16-8-11-20(12-9-16)25-24-27-26-22(30-24)15-29-21-13-10-19(14-17(21)2)23(28)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,25,27)
InChIKeyXBRNHXBQMDBJGK-UHFFFAOYSA-N
XLogP5.71
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]-phenylmethanone?
The IUPAC name of [3-methyl-4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]-phenylmethanone (CID 10982591) is [3-methyl-4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [3-methyl-4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]-phenylmethanone?
The canonical SMILES for [3-methyl-4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]-phenylmethanone is Cc1ccc(Nc2nnc(COc3ccc(C(=O)c4ccccc4)cc3C)s2)cc1.
What is the InChIKey of [3-methyl-4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]-phenylmethanone?
The InChIKey is XBRNHXBQMDBJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-16-8-11-20(12-9-16)25-24-27-26-22(30-24)15-29-21-13-10-19(14-17(21)2)23(28)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,25,27).
What are the key properties of [3-methyl-4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]-phenylmethanone?
[3-methyl-4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]-phenylmethanone has a molecular weight of 415.52 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 10982591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).