[5-(2-amino-5-methoxyphenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]-phenylmethanone

C18H19N3O2S — CID 57395282

IUPAC[5-(2-amino-5-methoxyphenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]-phenylmethanone
SMILESCOc1ccc(N)c(C2=NN(C(=O)c3ccccc3)C(C)(C)S2)c1
InChIInChI=1S/C18H19N3O2S/c1-18(2)21(17(22)12-7-5-4-6-8-12)20-16(24-18)14-11-13(23-3)9-10-15(14)19/h4-11H,19H2,1-3H3
InChIKeyNABHLNTVFDHRNG-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.56
Rot. Bonds3

About [5-(2-amino-5-methoxyphenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]-phenylmethanone

[5-(2-amino-5-methoxyphenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]-phenylmethanone (PubChem CID 57395282) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is [5-(2-amino-5-methoxyphenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-(2-amino-5-methoxyphenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]-phenylmethanone
PubChem CID57395282
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name[5-(2-amino-5-methoxyphenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]-phenylmethanone
SMILESCOc1ccc(N)c(C2=NN(C(=O)c3ccccc3)C(C)(C)S2)c1
InChIInChI=1S/C18H19N3O2S/c1-18(2)21(17(22)12-7-5-4-6-8-12)20-16(24-18)14-11-13(23-3)9-10-15(14)19/h4-11H,19H2,1-3H3
InChIKeyNABHLNTVFDHRNG-UHFFFAOYSA-N
XLogP3.56
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-5-methoxyphenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]-phenylmethanone?
The IUPAC name of [5-(2-amino-5-methoxyphenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]-phenylmethanone (CID 57395282) is [5-(2-amino-5-methoxyphenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]-phenylmethanone.
What is the SMILES notation for [5-(2-amino-5-methoxyphenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]-phenylmethanone?
The canonical SMILES for [5-(2-amino-5-methoxyphenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]-phenylmethanone is COc1ccc(N)c(C2=NN(C(=O)c3ccccc3)C(C)(C)S2)c1.
What is the InChIKey of [5-(2-amino-5-methoxyphenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]-phenylmethanone?
The InChIKey is NABHLNTVFDHRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-18(2)21(17(22)12-7-5-4-6-8-12)20-16(24-18)14-11-13(23-3)9-10-15(14)19/h4-11H,19H2,1-3H3.
What are the key properties of [5-(2-amino-5-methoxyphenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]-phenylmethanone?
[5-(2-amino-5-methoxyphenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]-phenylmethanone has a molecular weight of 341.44 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-5-methoxyphenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]-phenylmethanone is sourced from PubChem (CID 57395282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).