5-benzyl-N-[(3-methoxy-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine

C18H19N3OS — CID 133451564

IUPAC5-benzyl-N-[(3-methoxy-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(C)cc(CNc2nnc(Cc3ccccc3)s2)c1
InChIInChI=1S/C18H19N3OS/c1-13-8-15(10-16(9-13)22-2)12-19-18-21-20-17(23-18)11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,19,21)
InChIKeyJLKMZXQHNBVMRK-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.06
Rot. Bonds6

About 5-benzyl-N-[(3-methoxy-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine

5-benzyl-N-[(3-methoxy-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 133451564) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 5-benzyl-N-[(3-methoxy-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-benzyl-N-[(3-methoxy-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID133451564
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name5-benzyl-N-[(3-methoxy-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(C)cc(CNc2nnc(Cc3ccccc3)s2)c1
InChIInChI=1S/C18H19N3OS/c1-13-8-15(10-16(9-13)22-2)12-19-18-21-20-17(23-18)11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,19,21)
InChIKeyJLKMZXQHNBVMRK-UHFFFAOYSA-N
XLogP4.06
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-methoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 13272863
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dimethoxybenzamide
CID 1303655
5-[(3-methoxyphenyl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 86782932
5-bromo-N-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 64622633
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 8696893
5-benzyl-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 13380651
1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea
CID 155927238
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 7729161
3,5-dimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1077808
N-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide
CID 17226238
5-benzyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 133451748

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3-methoxy-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-benzyl-N-[(3-methoxy-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine (CID 133451564) is 5-benzyl-N-[(3-methoxy-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-benzyl-N-[(3-methoxy-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-benzyl-N-[(3-methoxy-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine is COc1cc(C)cc(CNc2nnc(Cc3ccccc3)s2)c1.
What is the InChIKey of 5-benzyl-N-[(3-methoxy-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is JLKMZXQHNBVMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-13-8-15(10-16(9-13)22-2)12-19-18-21-20-17(23-18)11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,19,21).
What are the key properties of 5-benzyl-N-[(3-methoxy-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine?
5-benzyl-N-[(3-methoxy-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 325.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3-methoxy-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133451564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).