N-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide

C24H42N4OS — CID 509889

IUPACN-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)Nc1nnc(NC2CCC2)s1
InChIInChI=1S/C24H42N4OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-22(29)26-24-28-27-23(30-24)25-21-18-17-19-21/h9-10,21H,2-8,11-20H2,1H3,(H,25,27)(H,26,28,29)
InChIKeyWDNBRAQQCOJCMH-UHFFFAOYSA-N
MW434.69 g/mol
LogP7.48
Rot. Bonds18

About N-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide

N-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide (PubChem CID 509889) has the molecular formula C24H42N4OS and a molecular weight of 434.69 g/mol. Its IUPAC name is N-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide.

Molecular Properties

Compound NameN-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide
PubChem CID509889
Molecular FormulaC24H42N4OS
Molecular Weight434.69 g/mol
Exact Mass434.31
IUPAC NameN-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)Nc1nnc(NC2CCC2)s1
InChIInChI=1S/C24H42N4OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-22(29)26-24-28-27-23(30-24)25-21-18-17-19-21/h9-10,21H,2-8,11-20H2,1H3,(H,25,27)(H,26,28,29)
InChIKeyWDNBRAQQCOJCMH-UHFFFAOYSA-N
XLogP7.48
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.69
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid
CID 70107715
(E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide
CID 6478782
N-(5-methyl-1,3,4-thiadiazol-2-yl)nonanamide
CID 5078577
(E)-N-cyclohexyloctadec-9-enamide
CID 10948482
N-(5-amino-1,3,4-thiadiazol-2-yl)heptanamide
CID 114754330
(E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide
CID 6478811
N-cyclobutylhexadecanamide
CID 67041463
N-cyclobutylicosanamide
CID 10384249
N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 19183928
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
N-[5-[[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 3112369

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide?
The IUPAC name of N-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide (CID 509889) is N-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide.
What is the SMILES notation for N-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide?
The canonical SMILES for N-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)Nc1nnc(NC2CCC2)s1.
What is the InChIKey of N-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide?
The InChIKey is WDNBRAQQCOJCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-22(29)26-24-28-27-23(30-24)25-21-18-17-19-21/h9-10,21H,2-8,11-20H2,1H3,(H,25,27)(H,26,28,29).
What are the key properties of N-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide?
N-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide has a molecular weight of 434.69 g/mol, XLogP of 7.48, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide is sourced from PubChem (CID 509889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).