N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide

C18H25N3O2S2 — CID 19228203

IUPACN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide
SMILESCCCCSc1nnc(NC(=O)CCCOc2ccc(CC)cc2)s1
InChIInChI=1S/C18H25N3O2S2/c1-3-5-13-24-18-21-20-17(25-18)19-16(22)7-6-12-23-15-10-8-14(4-2)9-11-15/h8-11H,3-7,12-13H2,1-2H3,(H,19,20,22)
InChIKeyPTZOAYRLBBTSJD-UHFFFAOYSA-N
MW379.55 g/mol
LogP4.79
Rot. Bonds11

About N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide (PubChem CID 19228203) has the molecular formula C18H25N3O2S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide.

Molecular Properties

Compound NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide
PubChem CID19228203
Molecular FormulaC18H25N3O2S2
Molecular Weight379.55 g/mol
Exact Mass379.14
IUPAC NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide
SMILESCCCCSc1nnc(NC(=O)CCCOc2ccc(CC)cc2)s1
InChIInChI=1S/C18H25N3O2S2/c1-3-5-13-24-18-21-20-17(25-18)19-16(22)7-6-12-23-15-10-8-14(4-2)9-11-15/h8-11H,3-7,12-13H2,1-2H3,(H,19,20,22)
InChIKeyPTZOAYRLBBTSJD-UHFFFAOYSA-N
XLogP4.79
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19218778
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenoxy)acetamide
CID 19228480
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide
CID 19114647
4-(4-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19218777
(E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide
CID 19227353
4-(4-acetylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8011769
3-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19229524
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-(4-ethylphenoxy)butanamide
CID 19184081
4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8697412
4-butoxy-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4150621
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide
CID 16549548
4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4565662

Frequently Asked Questions

What is the IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide?
The IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide (CID 19228203) is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide.
What is the SMILES notation for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide?
The canonical SMILES for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide is CCCCSc1nnc(NC(=O)CCCOc2ccc(CC)cc2)s1.
What is the InChIKey of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide?
The InChIKey is PTZOAYRLBBTSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S2/c1-3-5-13-24-18-21-20-17(25-18)19-16(22)7-6-12-23-15-10-8-14(4-2)9-11-15/h8-11H,3-7,12-13H2,1-2H3,(H,19,20,22).
What are the key properties of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide?
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide has a molecular weight of 379.55 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide is sourced from PubChem (CID 19228203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).