ethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate

C22H22FN5O4S — CID 3473531

IUPACethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H22FN5O4S/c1-2-32-18(29)13-24-21(31)25-17(12-14-6-4-3-5-7-14)19(30)26-22-28-27-20(33-22)15-8-10-16(23)11-9-15/h3-11,17H,2,12-13H2,1H3,(H2,24,25,31)(H,26,28,30)
InChIKeyQYBJILLCBVUEQI-UHFFFAOYSA-N
MW471.51 g/mol
LogP2.76
Rot. Bonds9

About ethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate

ethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate (PubChem CID 3473531) has the molecular formula C22H22FN5O4S and a molecular weight of 471.51 g/mol. Its IUPAC name is ethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate
PubChem CID3473531
Molecular FormulaC22H22FN5O4S
Molecular Weight471.51 g/mol
Exact Mass471.14
IUPAC Nameethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H22FN5O4S/c1-2-32-18(29)13-24-21(31)25-17(12-14-6-4-3-5-7-14)19(30)26-22-28-27-20(33-22)15-8-10-16(23)11-9-15/h3-11,17H,2,12-13H2,1H3,(H2,24,25,31)(H,26,28,30)
InChIKeyQYBJILLCBVUEQI-UHFFFAOYSA-N
XLogP2.76
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate
CID 5217418
ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate
CID 3256290
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-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42757921
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 42763267
2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3562395
2-[(3-fluorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 5130960
4-ethyl-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42663222
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 3658758
(2S)-2-[(2,3-dichlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 98429997
4-butoxy-N-[(2R)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 93101472

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate (CID 3473531) is ethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate is CCOC(=O)CNC(=O)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1.
What is the InChIKey of ethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate?
The InChIKey is QYBJILLCBVUEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4S/c1-2-32-18(29)13-24-21(31)25-17(12-14-6-4-3-5-7-14)19(30)26-22-28-27-20(33-22)15-8-10-16(23)11-9-15/h3-11,17H,2,12-13H2,1H3,(H2,24,25,31)(H,26,28,30).
What are the key properties of ethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate?
ethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate has a molecular weight of 471.51 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate is sourced from PubChem (CID 3473531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).