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

C16H19N3O2S2 — CID 100503706

IUPAC(2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESC=CCSc1nnc(NC(=O)[C@H](CC)Oc2cccc(C)c2)s1
InChIInChI=1S/C16H19N3O2S2/c1-4-9-22-16-19-18-15(23-16)17-14(20)13(5-2)21-12-8-6-7-11(3)10-12/h4,6-8,10,13H,1,5,9H2,2-3H3,(H,17,18,20)/t13-/m0/s1
InChIKeyZKLCPANCDALPGD-ZDUSSCGKSA-N
MW349.48 g/mol
LogP3.92
Rot. Bonds8

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

(2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 100503706) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is (2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID100503706
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Name(2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESC=CCSc1nnc(NC(=O)[C@H](CC)Oc2cccc(C)c2)s1
InChIInChI=1S/C16H19N3O2S2/c1-4-9-22-16-19-18-15(23-16)17-14(20)13(5-2)21-12-8-6-7-11(3)10-12/h4,6-8,10,13H,1,5,9H2,2-3H3,(H,17,18,20)/t13-/m0/s1
InChIKeyZKLCPANCDALPGD-ZDUSSCGKSA-N
XLogP3.92
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.92
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-(2,3-dimethylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133209939
2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697645
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide
CID 20778405
N-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide
CID 20778440
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide
CID 100633655
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
CID 842074
2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133210191
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)butanamide
CID 133235523
(2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100724473
(2S)-2-(3-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100727906
(2R)-2-(3-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100727893
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide
CID 133184399

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of (2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 100503706) is (2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for (2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for (2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is C=CCSc1nnc(NC(=O)[C@H](CC)Oc2cccc(C)c2)s1.
What is the InChIKey of (2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is ZKLCPANCDALPGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-4-9-22-16-19-18-15(23-16)17-14(20)13(5-2)21-12-8-6-7-11(3)10-12/h4,6-8,10,13H,1,5,9H2,2-3H3,(H,17,18,20)/t13-/m0/s1.
What are the key properties of (2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
(2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 349.48 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 100503706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).