(2S)-2-(4-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C13H15FN4O2S2 — CID 40810650

IUPAC(2S)-2-(4-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOCCNc1nnc(S[C@H](C(N)=O)c2ccc(F)cc2)s1
InChIInChI=1S/C13H15FN4O2S2/c1-20-7-6-16-12-17-18-13(22-12)21-10(11(15)19)8-2-4-9(14)5-3-8/h2-5,10H,6-7H2,1H3,(H2,15,19)(H,16,17)/t10-/m0/s1
InChIKeyVHOQOLGLOGJCDI-JTQLQIEISA-N
MW342.42 g/mol
LogP2.05
Rot. Bonds8

About (2S)-2-(4-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

(2S)-2-(4-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 40810650) has the molecular formula C13H15FN4O2S2 and a molecular weight of 342.42 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID40810650
Molecular FormulaC13H15FN4O2S2
Molecular Weight342.42 g/mol
Exact Mass342.06
IUPAC Name(2S)-2-(4-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOCCNc1nnc(S[C@H](C(N)=O)c2ccc(F)cc2)s1
InChIInChI=1S/C13H15FN4O2S2/c1-20-7-6-16-12-17-18-13(22-12)21-10(11(15)19)8-2-4-9(14)5-3-8/h2-5,10H,6-7H2,1H3,(H2,15,19)(H,16,17)/t10-/m0/s1
InChIKeyVHOQOLGLOGJCDI-JTQLQIEISA-N
XLogP2.05
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 7485153
(2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(4-fluorophenyl)acetamide
CID 42144517
N-[2-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4819245
N-cyclopropyl-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
CID 16589423
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
CID 43056657
(2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7969447
5-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 60514341
4-[[(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]benzamide
CID 7485197
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 40613293
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7969419
N-tert-butyl-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46672263
(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7965327

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of (2S)-2-(4-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 40810650) is (2S)-2-(4-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for (2S)-2-(4-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COCCNc1nnc(S[C@H](C(N)=O)c2ccc(F)cc2)s1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is VHOQOLGLOGJCDI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15FN4O2S2/c1-20-7-6-16-12-17-18-13(22-12)21-10(11(15)19)8-2-4-9(14)5-3-8/h2-5,10H,6-7H2,1H3,(H2,15,19)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
(2S)-2-(4-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 342.42 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 40810650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).