(3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

C15H17N3OS2 — CID 8003941

IUPAC(3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESC=CCSc1nnc(NC(=O)C[C@@H](C)c2ccccc2)s1
InChIInChI=1S/C15H17N3OS2/c1-3-9-20-15-18-17-14(21-15)16-13(19)10-11(2)12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,16,17,19)/t11-/m1/s1
InChIKeyBQPNASOYDCOOAR-LLVKDONJSA-N
MW319.46 g/mol
LogP3.95
Rot. Bonds7

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

(3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 8003941) has the molecular formula C15H17N3OS2 and a molecular weight of 319.46 g/mol. Its IUPAC name is (3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name(3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID8003941
Molecular FormulaC15H17N3OS2
Molecular Weight319.46 g/mol
Exact Mass319.08
IUPAC Name(3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESC=CCSc1nnc(NC(=O)C[C@@H](C)c2ccccc2)s1
InChIInChI=1S/C15H17N3OS2/c1-3-9-20-15-18-17-14(21-15)16-13(19)10-11(2)12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,16,17,19)/t11-/m1/s1
InChIKeyBQPNASOYDCOOAR-LLVKDONJSA-N
XLogP3.95
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide
CID 1122478
4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8697412
2-(2-chlorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697316
2-(2-methoxyphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697651
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 2968297
2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26902410
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide
CID 5154361
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17137269
2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 51565286
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 3381995
2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202307
2-[(4-methylphenyl)methylsulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 92507887

Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of (3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 8003941) is (3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for (3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for (3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is C=CCSc1nnc(NC(=O)C[C@@H](C)c2ccccc2)s1.
What is the InChIKey of (3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is BQPNASOYDCOOAR-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17N3OS2/c1-3-9-20-15-18-17-14(21-15)16-13(19)10-11(2)12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,16,17,19)/t11-/m1/s1.
What are the key properties of (3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
(3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 319.46 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 8003941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).