3,3-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide

C16H21N3OS — CID 3979946

IUPAC3,3-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(C)(C)CC(=O)Nc1nnc(CCc2ccccc2)s1
InChIInChI=1S/C16H21N3OS/c1-16(2,3)11-13(20)17-15-19-18-14(21-15)10-9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,19,20)
InChIKeyRGLLISPMZSPZGB-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.70
Rot. Bonds5

About 3,3-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide

3,3-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 3979946) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3,3-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID3979946
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3,3-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(C)(C)CC(=O)Nc1nnc(CCc2ccccc2)s1
InChIInChI=1S/C16H21N3OS/c1-16(2,3)11-13(20)17-15-19-18-14(21-15)10-9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,19,20)
InChIKeyRGLLISPMZSPZGB-UHFFFAOYSA-N
XLogP3.70
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 3979946) is 3,3-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide is CC(C)(C)CC(=O)Nc1nnc(CCc2ccccc2)s1.
What is the InChIKey of 3,3-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is RGLLISPMZSPZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-16(2,3)11-13(20)17-15-19-18-14(21-15)10-9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,19,20).
What are the key properties of 3,3-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide?
3,3-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 303.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 3979946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).