(2R)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

C20H17FN4O2S — CID 25115357

IUPAC(2R)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C20H17FN4O2S/c1-13(22-17(26)12-7-14-5-3-2-4-6-14)18(27)23-20-25-24-19(28-20)15-8-10-16(21)11-9-15/h2-13H,1H3,(H,22,26)(H,23,25,27)/b12-7+/t13-/m1/s1
InChIKeyZZERRWNAUFCPHV-BWODNOAJSA-N
MW396.45 g/mol
LogP3.50
Rot. Bonds6

About (2R)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

(2R)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (PubChem CID 25115357) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is (2R)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
PubChem CID25115357
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name(2R)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C20H17FN4O2S/c1-13(22-17(26)12-7-14-5-3-2-4-6-14)18(27)23-20-25-24-19(28-20)15-8-10-16(21)11-9-15/h2-13H,1H3,(H,22,26)(H,23,25,27)/b12-7+/t13-/m1/s1
InChIKeyZZERRWNAUFCPHV-BWODNOAJSA-N
XLogP3.50
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 6468720
N-[(2Z)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-[4-(4-fluorobenzyl)piperazin-1-yl]-4-oxobutanamide
CID 1389055
3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
CID 2089556
4-[4-(4-fluorobenzyl)piperazin-1-yl]-N-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 4976868
N-(5-Ethyl-1,3,4-thiadiazol-2-YL)-2-[4-(3-fluorobenzyl)-1-piperazinyl]acetamide
CID 17378576
N-[(2Z)-5-cyclohexyl-1,3,4-thiadiazol-2(3H)-ylidene]-N'-(4-fluorobenzyl)butanediamide
CID 1395695
N-(4-fluorobenzyl)-N'-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]butanediamide
CID 1398096
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(1-piperidinyl)acetamide
CID 818161
2-(4-benzoyl-1-piperazinyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1135784
N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 2088525
4-[4-(4-fluorobenzyl)piperazin-1-yl]-4-oxo-N-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 1394517
4-[4-(4-fluorobenzyl)piperazin-1-yl]-4-oxo-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 4214878

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The IUPAC name of (2R)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (CID 25115357) is (2R)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The canonical SMILES for (2R)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1.
What is the InChIKey of (2R)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The InChIKey is ZZERRWNAUFCPHV-BWODNOAJSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-13(22-17(26)12-7-14-5-3-2-4-6-14)18(27)23-20-25-24-19(28-20)15-8-10-16(21)11-9-15/h2-13H,1H3,(H,22,26)(H,23,25,27)/b12-7+/t13-/m1/s1.
What are the key properties of (2R)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
(2R)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide has a molecular weight of 396.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 25115357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).