5-benzyl-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine

C16H21N3OS — CID 133452035

IUPAC5-benzyl-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESCN(CC1CCOCC1)c1nnc(Cc2ccccc2)s1
InChIInChI=1S/C16H21N3OS/c1-19(12-14-7-9-20-10-8-14)16-18-17-15(21-16)11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyFSWWFBVDJXEPEW-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.99
Rot. Bonds5

About 5-benzyl-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine

5-benzyl-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 133452035) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 5-benzyl-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-benzyl-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine
PubChem CID133452035
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name5-benzyl-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESCN(CC1CCOCC1)c1nnc(Cc2ccccc2)s1
InChIInChI=1S/C16H21N3OS/c1-19(12-14-7-9-20-10-8-14)16-18-17-15(21-16)11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyFSWWFBVDJXEPEW-UHFFFAOYSA-N
XLogP2.99
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-benzyl-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine (CID 133452035) is 5-benzyl-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-benzyl-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-benzyl-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine is CN(CC1CCOCC1)c1nnc(Cc2ccccc2)s1.
What is the InChIKey of 5-benzyl-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is FSWWFBVDJXEPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-19(12-14-7-9-20-10-8-14)16-18-17-15(21-16)11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3.
What are the key properties of 5-benzyl-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine?
5-benzyl-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 303.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133452035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).