(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide

C14H15F3N4O2S2 — CID 40613293

IUPAC(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCOCCNc1nnc(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)s1
InChIInChI=1S/C14H15F3N4O2S2/c1-7(24-14-21-20-13(25-14)18-5-6-23-2)12(22)19-9-4-3-8(15)10(16)11(9)17/h3-4,7H,5-6H2,1-2H3,(H,18,20)(H,19,22)/t7-/m0/s1
InChIKeyLUCWHFVUBPUQMI-ZETCQYMHSA-N
MW392.43 g/mol
LogP3.13
Rot. Bonds8

About (2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide

(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 40613293) has the molecular formula C14H15F3N4O2S2 and a molecular weight of 392.43 g/mol. Its IUPAC name is (2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID40613293
Molecular FormulaC14H15F3N4O2S2
Molecular Weight392.43 g/mol
Exact Mass392.06
IUPAC Name(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCOCCNc1nnc(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)s1
InChIInChI=1S/C14H15F3N4O2S2/c1-7(24-14-21-20-13(25-14)18-5-6-23-2)12(22)19-9-4-3-8(15)10(16)11(9)17/h3-4,7H,5-6H2,1-2H3,(H,18,20)(H,19,22)/t7-/m0/s1
InChIKeyLUCWHFVUBPUQMI-ZETCQYMHSA-N
XLogP3.13
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7797821
(2S)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7797819
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7969419
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7965329
(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7965327
4-[[(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]benzamide
CID 7485197
(2R)-N-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 30119042
N-(3,5-dichlorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42975441
N-tert-butyl-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46672263
(2S)-N-(3-cyanophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7485182
(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 7275160
N-(5-chloro-2-methoxyphenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236769

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide (CID 40613293) is (2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide is COCCNc1nnc(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)s1.
What is the InChIKey of (2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is LUCWHFVUBPUQMI-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H15F3N4O2S2/c1-7(24-14-21-20-13(25-14)18-5-6-23-2)12(22)19-9-4-3-8(15)10(16)11(9)17/h3-4,7H,5-6H2,1-2H3,(H,18,20)(H,19,22)/t7-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 392.43 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 40613293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).