N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide

C26H21FN4O2S — CID 3658758

IUPACN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide
SMILESO=C(C=Cc1ccccc1)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C26H21FN4O2S/c27-21-14-12-20(13-15-21)25-30-31-26(34-25)29-24(33)22(17-19-9-5-2-6-10-19)28-23(32)16-11-18-7-3-1-4-8-18/h1-16,22H,17H2,(H,28,32)(H,29,31,33)
InChIKeyVENYWFQYOVVQQJ-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.72
Rot. Bonds8

About N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide

N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide (PubChem CID 3658758) has the molecular formula C26H21FN4O2S and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide.

Molecular Properties

Compound NameN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide
PubChem CID3658758
Molecular FormulaC26H21FN4O2S
Molecular Weight472.55 g/mol
Exact Mass472.14
IUPAC NameN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide
SMILESO=C(C=Cc1ccccc1)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C26H21FN4O2S/c27-21-14-12-20(13-15-21)25-30-31-26(34-25)29-24(33)22(17-19-9-5-2-6-10-19)28-23(32)16-11-18-7-3-1-4-8-18/h1-16,22H,17H2,(H,28,32)(H,29,31,33)
InChIKeyVENYWFQYOVVQQJ-UHFFFAOYSA-N
XLogP4.72
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.72
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-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide
CID 42663211
N-[(2R)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide
CID 93101440
2-[(3-fluorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 5130960
2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3562395
4-ethyl-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42663222
3-chloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42663226
ethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate
CID 3473531
(2S)-2-[(2,3-dichlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 98429997
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 42763267
4-butoxy-N-[(2R)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 93101472
ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate
CID 3256290
(2S,3R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide
CID 92516940

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide?
The IUPAC name of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide (CID 3658758) is N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide.
What is the SMILES notation for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide?
The canonical SMILES for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide is O=C(C=Cc1ccccc1)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide?
The InChIKey is VENYWFQYOVVQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2S/c27-21-14-12-20(13-15-21)25-30-31-26(34-25)29-24(33)22(17-19-9-5-2-6-10-19)28-23(32)16-11-18-7-3-1-4-8-18/h1-16,22H,17H2,(H,28,32)(H,29,31,33).
What are the key properties of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide?
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide has a molecular weight of 472.55 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide is sourced from PubChem (CID 3658758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).