N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide

C20H27N3O2S — CID 19191037

IUPACN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)Nc2nnc(C3CCCCC3)s2)c1C
InChIInChI=1S/C20H27N3O2S/c1-14-8-6-11-17(15(14)2)25-13-7-12-18(24)21-20-23-22-19(26-20)16-9-4-3-5-10-16/h6,8,11,16H,3-5,7,9-10,12-13H2,1-2H3,(H,21,23,24)
InChIKeyRRFBAMKKHFNLJZ-UHFFFAOYSA-N
MW373.52 g/mol
LogP5.00
Rot. Bonds7

About N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide (PubChem CID 19191037) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide.

Molecular Properties

Compound NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide
PubChem CID19191037
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)Nc2nnc(C3CCCCC3)s2)c1C
InChIInChI=1S/C20H27N3O2S/c1-14-8-6-11-17(15(14)2)25-13-7-12-18(24)21-20-23-22-19(26-20)16-9-4-3-5-10-16/h6,8,11,16H,3-5,7,9-10,12-13H2,1-2H3,(H,21,23,24)
InChIKeyRRFBAMKKHFNLJZ-UHFFFAOYSA-N
XLogP5.00
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxo-5-phenylpentanamide
CID 108807587
N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(4-methylphenyl)butanediamide
CID 1402158
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanamide
CID 684814
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 2225539
N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide
CID 1409643
N-(3-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 1398596
N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-methylphenyl)methyl]butanediamide
CID 1400151
1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(2-methylphenyl)urea
CID 35524324
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(2,3-dimethylphenoxy)acetamide
CID 19178772
4-(2-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19218704
N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)acetamide
CID 52899109
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,3-dimethylbenzamide
CID 8503017

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide?
The IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide (CID 19191037) is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide.
What is the SMILES notation for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide?
The canonical SMILES for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide is Cc1cccc(OCCCC(=O)Nc2nnc(C3CCCCC3)s2)c1C.
What is the InChIKey of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide?
The InChIKey is RRFBAMKKHFNLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-14-8-6-11-17(15(14)2)25-13-7-12-18(24)21-20-23-22-19(26-20)16-9-4-3-5-10-16/h6,8,11,16H,3-5,7,9-10,12-13H2,1-2H3,(H,21,23,24).
What are the key properties of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide?
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide has a molecular weight of 373.52 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide is sourced from PubChem (CID 19191037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).