2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline

C11H13N3OS — CID 82476204

IUPAC2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESCOc1ccc(Cc2nnc(C)s2)cc1N
InChIInChI=1S/C11H13N3OS/c1-7-13-14-11(16-7)6-8-3-4-10(15-2)9(12)5-8/h3-5H,6,12H2,1-2H3
InChIKeyCASSMTWBRTVFCQ-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.03
Rot. Bonds3

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

2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline (PubChem CID 82476204) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
PubChem CID82476204
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESCOc1ccc(Cc2nnc(C)s2)cc1N
InChIInChI=1S/C11H13N3OS/c1-7-13-14-11(16-7)6-8-3-4-10(15-2)9(12)5-8/h3-5H,6,12H2,1-2H3
InChIKeyCASSMTWBRTVFCQ-UHFFFAOYSA-N
XLogP2.03
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-amino-4-methoxyphenyl)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 82486384
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methoxyaniline
CID 82475282
1-[5-[(4-methoxy-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]ethanamine
CID 82666669
5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)methyl]-2-methoxyaniline
CID 82152282
2-methoxy-5-[(5-methyl-1H-pyrazol-3-yl)methyl]aniline
CID 82471882
2-[(3-ethylphenyl)methyl]-5-methyl-1,3,4-thiadiazole
CID 70889353
5-(fluoromethyl)-2-methoxyaniline
CID 84650155
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1086871
1-(3-methoxy-4-propoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine
CID 154752265
2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)aniline
CID 61218917
[3-methoxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]phenyl]methanamine
CID 65208777
4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline
CID 82472446

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The IUPAC name of 2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline (CID 82476204) is 2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The canonical SMILES for 2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline is COc1ccc(Cc2nnc(C)s2)cc1N.
What is the InChIKey of 2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The InChIKey is CASSMTWBRTVFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-7-13-14-11(16-7)6-8-3-4-10(15-2)9(12)5-8/h3-5H,6,12H2,1-2H3.
What are the key properties of 2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline has a molecular weight of 235.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 82476204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).