N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5,5-trimethylhexanamide

C18H25N3OS — CID 134145861

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)Nc1nnc(Cc2ccccc2)s1)CC(C)(C)C
InChIInChI=1S/C18H25N3OS/c1-13(12-18(2,3)4)10-15(22)19-17-21-20-16(23-17)11-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,19,21,22)
InChIKeyTUUWAKZQHPKLCI-UHFFFAOYSA-N
MW331.49 g/mol
LogP4.53
Rot. Bonds6

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5,5-trimethylhexanamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5,5-trimethylhexanamide (PubChem CID 134145861) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5,5-trimethylhexanamide
PubChem CID134145861
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)Nc1nnc(Cc2ccccc2)s1)CC(C)(C)C
InChIInChI=1S/C18H25N3OS/c1-13(12-18(2,3)4)10-15(22)19-17-21-20-16(23-17)11-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,19,21,22)
InChIKeyTUUWAKZQHPKLCI-UHFFFAOYSA-N
XLogP4.53
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N'-[sulfanediylbis(Ethane-2,1-Diyl-1,3,4-Thiadiazole-5,2-Diyl)]bis(2-Phenylacetamide)
CID 3372016
N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 821478
2-Phenyl-~{n}-[5-[(1~{s},3~{s})-3-[5-(2-Phenylethanoylamino)-1,3,4-Thiadiazol-2-Yl]cyclohexyl]-1,3,4-Thiadiazol-2-Yl]ethanamide
CID 74223468
N-(5-benzyl-1,3,4-thiadiazol-2-yl)benzamide
CID 816787
2,2-Dimethyl-N-(5-phenethyl-[1,3,4]thiadiazol-2-yl)-propionamide
CID 821488
N-[5-(4-Fluoro-benzylsulfanylmethyl)-[1,3,4]thiadiazol-2-yl]-3-methyl-butyramide
CID 921781
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
CID 975548
3-ethoxy-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 2974277
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3120394
3-phenyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 3158290
2-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3254349
3,3-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3979946

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5,5-trimethylhexanamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5,5-trimethylhexanamide (CID 134145861) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5,5-trimethylhexanamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5,5-trimethylhexanamide is CC(CC(=O)Nc1nnc(Cc2ccccc2)s1)CC(C)(C)C.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5,5-trimethylhexanamide?
The InChIKey is TUUWAKZQHPKLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-13(12-18(2,3)4)10-15(22)19-17-21-20-16(23-17)11-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,19,21,22).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5,5-trimethylhexanamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5,5-trimethylhexanamide has a molecular weight of 331.49 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5,5-trimethylhexanamide is sourced from PubChem (CID 134145861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).