2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C17H21N3O2S2 — CID 44791755

IUPAC2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)COc2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C17H21N3O2S2/c1-5-10-23-16-20-19-15(24-16)18-14(21)11-22-13-8-6-12(7-9-13)17(2,3)4/h5-9H,1,10-11H2,2-4H3,(H,18,19,21)
InChIKeyQKKQQYJAVRTPDY-UHFFFAOYSA-N
MW363.51 g/mol
LogP4.13
Rot. Bonds7

About 2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 44791755) has the molecular formula C17H21N3O2S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID44791755
Molecular FormulaC17H21N3O2S2
Molecular Weight363.51 g/mol
Exact Mass363.11
IUPAC Name2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)COc2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C17H21N3O2S2/c1-5-10-23-16-20-19-15(24-16)18-14(21)11-22-13-8-6-12(7-9-13)17(2,3)4/h5-9H,1,10-11H2,2-4H3,(H,18,19,21)
InChIKeyQKKQQYJAVRTPDY-UHFFFAOYSA-N
XLogP4.13
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-tert-butyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44791738
2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697645
2-(2-methoxyphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697651
2-(4-tert-butylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3319268
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5133240
4-(4-acetylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8011769
4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8697412
2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697572
3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8697334
2-(4-tert-butylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 27991360
2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100719302
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenoxy)acetamide
CID 19228480

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 44791755) is 2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is C=CCSc1nnc(NC(=O)COc2ccc(C(C)(C)C)cc2)s1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is QKKQQYJAVRTPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S2/c1-5-10-23-16-20-19-15(24-16)18-14(21)11-22-13-8-6-12(7-9-13)17(2,3)4/h5-9H,1,10-11H2,2-4H3,(H,18,19,21).
What are the key properties of 2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 363.51 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 44791755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).