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

C14H15N3O2S2 — CID 8697645

IUPAC2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)COc2cccc(C)c2)s1
InChIInChI=1S/C14H15N3O2S2/c1-3-7-20-14-17-16-13(21-14)15-12(18)9-19-11-6-4-5-10(2)8-11/h3-6,8H,1,7,9H2,2H3,(H,15,16,18)
InChIKeyDAYWMOVQCXCIEF-UHFFFAOYSA-N
MW321.43 g/mol
LogP3.14
Rot. Bonds7

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

2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 8697645) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID8697645
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)COc2cccc(C)c2)s1
InChIInChI=1S/C14H15N3O2S2/c1-3-7-20-14-17-16-13(21-14)15-12(18)9-19-11-6-4-5-10(2)8-11/h3-6,8H,1,7,9H2,2H3,(H,15,16,18)
InChIKeyDAYWMOVQCXCIEF-UHFFFAOYSA-N
XLogP3.14
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 53.14
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

2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 44791755
(2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100503706
2-(2-methoxyphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697651
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 8912733
2-(4-chloro-2-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697572
2-(3-methylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 9247176
4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8697412
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide
CID 16549548
2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 18864397
N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 82176492
2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26902410
prop-2-enyl 4-methyl-2-[[2-(3-methylphenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 3146511

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 8697645) is 2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is C=CCSc1nnc(NC(=O)COc2cccc(C)c2)s1.
What is the InChIKey of 2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is DAYWMOVQCXCIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-3-7-20-14-17-16-13(21-14)15-12(18)9-19-11-6-4-5-10(2)8-11/h3-6,8H,1,7,9H2,2H3,(H,15,16,18).
What are the key properties of 2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 321.43 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 8697645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).