1-[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine

C11H12ClN3OS — CID 80623309

IUPAC1-[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
SMILESCNCc1nnc(Oc2ccc(Cl)c(C)c2)s1
InChIInChI=1S/C11H12ClN3OS/c1-7-5-8(3-4-9(7)12)16-11-15-14-10(17-11)6-13-2/h3-5,13H,6H2,1-2H3
InChIKeyKMOXUHFXULGUDS-UHFFFAOYSA-N
MW269.76 g/mol
LogP3.01
Rot. Bonds4

About 1-[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine

1-[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine (PubChem CID 80623309) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 1-[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
PubChem CID80623309
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name1-[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
SMILESCNCc1nnc(Oc2ccc(Cl)c(C)c2)s1
InChIInChI=1S/C11H12ClN3OS/c1-7-5-8(3-4-9(7)12)16-11-15-14-10(17-11)6-13-2/h3-5,13H,6H2,1-2H3
InChIKeyKMOXUHFXULGUDS-UHFFFAOYSA-N
XLogP3.01
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
CID 80624779
1-[5-(4-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80620937
1-[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80620026
N-[[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 80624313
N-[[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 83134665
1-[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 116690116
[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methanol
CID 80619196
[5-(4-chloro-3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
CID 80621135
[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
CID 83134197
1-[5-(4-chloro-3-methylphenoxy)pyrazin-2-yl]-N-methylmethanamine
CID 107381641
N-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 107170637
1-[5-(2-bromophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80623405

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine (CID 80623309) is 1-[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine is CNCc1nnc(Oc2ccc(Cl)c(C)c2)s1.
What is the InChIKey of 1-[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine?
The InChIKey is KMOXUHFXULGUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-7-5-8(3-4-9(7)12)16-11-15-14-10(17-11)6-13-2/h3-5,13H,6H2,1-2H3.
What are the key properties of 1-[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine?
1-[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine has a molecular weight of 269.76 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine is sourced from PubChem (CID 80623309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).