N-[5-(cyclohexen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C17H19N3OS — CID 976052

IUPACN-[5-(cyclohexen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nnc(CC2=CCCCC2)s1
InChIInChI=1S/C17H19N3OS/c21-15(11-13-7-3-1-4-8-13)18-17-20-19-16(22-17)12-14-9-5-2-6-10-14/h1,3-4,7-9H,2,5-6,10-12H2,(H,18,20,21)
InChIKeyHIOMBOFVZIYLKE-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.76
Rot. Bonds5

About N-[5-(cyclohexen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

N-[5-(cyclohexen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 976052) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is N-[5-(cyclohexen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-(cyclohexen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
PubChem CID976052
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC NameN-[5-(cyclohexen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nnc(CC2=CCCCC2)s1
InChIInChI=1S/C17H19N3OS/c21-15(11-13-7-3-1-4-8-13)18-17-20-19-16(22-17)12-14-9-5-2-6-10-14/h1,3-4,7-9H,2,5-6,10-12H2,(H,18,20,21)
InChIKeyHIOMBOFVZIYLKE-UHFFFAOYSA-N
XLogP3.76
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 23819133
2-phenyl-N-[5-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982401
N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 794578
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 805078
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 108756226
N-(5-pent-4-ynyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide
CID 118621023
2-(4-phenylmethoxyphenyl)-N-[5-[4-[5-[[2-(4-phenylmethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90183269
4-amino-N-(5-benzyl-1,3,4-thiadiazol-2-yl)butanamide
CID 39182812
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-ethylphenyl)propanamide
CID 18272399
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyclopent-2-en-1-ylacetamide
CID 16561820
2-(3,4-dimethoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17320259

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclohexen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The IUPAC name of N-[5-(cyclohexen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 976052) is N-[5-(cyclohexen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[5-(cyclohexen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[5-(cyclohexen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1nnc(CC2=CCCCC2)s1.
What is the InChIKey of N-[5-(cyclohexen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The InChIKey is HIOMBOFVZIYLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c21-15(11-13-7-3-1-4-8-13)18-17-20-19-16(22-17)12-14-9-5-2-6-10-14/h1,3-4,7-9H,2,5-6,10-12H2,(H,18,20,21).
What are the key properties of N-[5-(cyclohexen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
N-[5-(cyclohexen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 313.43 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclohexen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 976052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).