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

C17H18N4S — CID 133451748

IUPAC5-benzyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cnccc1CCNc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C17H18N4S/c1-13-12-18-9-7-15(13)8-10-19-17-21-20-16(22-17)11-14-5-3-2-4-6-14/h2-7,9,12H,8,10-11H2,1H3,(H,19,21)
InChIKeyNVYLYVBGGIVVNJ-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.49
Rot. Bonds6

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

5-benzyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 133451748) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 5-benzyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-benzyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID133451748
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name5-benzyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cnccc1CCNc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C17H18N4S/c1-13-12-18-9-7-15(13)8-10-19-17-21-20-16(22-17)11-14-5-3-2-4-6-14/h2-7,9,12H,8,10-11H2,1H3,(H,19,21)
InChIKeyNVYLYVBGGIVVNJ-UHFFFAOYSA-N
XLogP3.49
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 13380651
N-(5-benzyl-1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide
CID 860501
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
1-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-pyridin-3-ylethyl)urea
CID 39733189
N-methyl-N-[(3-methyl-4-pyridinyl)methyl]-1-phenylmethanamine
CID 50950146
3-methyl-4-[2-(4-phenylphenyl)ethyl]pyridine
CID 175565400
5-benzyl-N-[(3-methoxy-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 133451564
5-phenyl-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
CID 31535225
[4-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]methanol
CID 133452645
N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 794578
2-methyl-5-(pyridin-3-ylmethyl)-1,3,4-thiadiazole
CID 21365770
(5-benzyl-1,3,4-thiadiazol-2-yl)sulfamic acid
CID 174221650

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-benzyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,4-thiadiazol-2-amine (CID 133451748) is 5-benzyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-benzyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-benzyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,4-thiadiazol-2-amine is Cc1cnccc1CCNc1nnc(Cc2ccccc2)s1.
What is the InChIKey of 5-benzyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NVYLYVBGGIVVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-13-12-18-9-7-15(13)8-10-19-17-21-20-16(22-17)11-14-5-3-2-4-6-14/h2-7,9,12H,8,10-11H2,1H3,(H,19,21).
What are the key properties of 5-benzyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,4-thiadiazol-2-amine?
5-benzyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 310.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133451748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).