5-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine

C16H23N3O2S — CID 133382271

IUPAC5-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(CN(C)c2nnc(C(C)(C)C)s2)c(OC)c1
InChIInChI=1S/C16H23N3O2S/c1-16(2,3)14-17-18-15(22-14)19(4)10-11-7-8-12(20-5)9-13(11)21-6/h7-9H,10H2,1-6H3
InChIKeyQMMBVKUKYPRSAS-UHFFFAOYSA-N
MW321.45 g/mol
LogP3.49
Rot. Bonds5

About 5-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine

5-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 133382271) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 5-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
PubChem CID133382271
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name5-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(CN(C)c2nnc(C(C)(C)C)s2)c(OC)c1
InChIInChI=1S/C16H23N3O2S/c1-16(2,3)14-17-18-15(22-14)19(4)10-11-7-8-12(20-5)9-13(11)21-6/h7-9H,10H2,1-6H3
InChIKeyQMMBVKUKYPRSAS-UHFFFAOYSA-N
XLogP3.49
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine 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-tert-butylsulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3-thiazol-2-amine
CID 54449746
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
1-(2,2-dimethylpropyl)-2,4-dimethoxybenzene;methane
CID 158953080
N-[(2-methoxyphenyl)methyl]-N,5-dimethyl-1,3,4-thiadiazol-2-amine
CID 171324166
5-tert-butyl-N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 133385892
N-[(2,4-dimethoxyphenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115257937
N-[(2,4-dimethoxyphenyl)methyl]-N-methylquinolin-2-amine
CID 175769838
2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468
2-[tert-butyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 79268622
3-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-(2,6-dimethoxy-4-pyridinyl)propan-1-one
CID 130407748
1-(2-bromo-2-methylpropyl)-2,4-dimethoxybenzene
CID 82255129

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine (CID 133382271) is 5-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine is COc1ccc(CN(C)c2nnc(C(C)(C)C)s2)c(OC)c1.
What is the InChIKey of 5-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is QMMBVKUKYPRSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-16(2,3)14-17-18-15(22-14)19(4)10-11-7-8-12(20-5)9-13(11)21-6/h7-9H,10H2,1-6H3.
What are the key properties of 5-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
5-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 321.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133382271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).