ethyl (3S)-3-phenyl-3-[[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]propanoate

C22H23N5O4S — CID 95081950

IUPACethyl (3S)-3-phenyl-3-[[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)NCc1nnc(C(=O)Nc2ccccc2)s1)c1ccccc1
InChIInChI=1S/C22H23N5O4S/c1-2-31-19(28)13-17(15-9-5-3-6-10-15)25-22(30)23-14-18-26-27-21(32-18)20(29)24-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3,(H,24,29)(H2,23,25,30)/t17-/m0/s1
InChIKeyCRPYMXXWSIMDDZ-KRWDZBQOSA-N
MW453.52 g/mol
LogP3.28
Rot. Bonds9

About ethyl (3S)-3-phenyl-3-[[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]propanoate

ethyl (3S)-3-phenyl-3-[[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]propanoate (PubChem CID 95081950) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is ethyl (3S)-3-phenyl-3-[[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-phenyl-3-[[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]propanoate
PubChem CID95081950
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Nameethyl (3S)-3-phenyl-3-[[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)NCc1nnc(C(=O)Nc2ccccc2)s1)c1ccccc1
InChIInChI=1S/C22H23N5O4S/c1-2-31-19(28)13-17(15-9-5-3-6-10-15)25-22(30)23-14-18-26-27-21(32-18)20(29)24-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3,(H,24,29)(H2,23,25,30)/t17-/m0/s1
InChIKeyCRPYMXXWSIMDDZ-KRWDZBQOSA-N
XLogP3.28
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate
CID 94782815
5-[(benzhydrylamino)methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 112809355
5-[[(5-chloro-2-methylphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100148
5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100149
5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100165
ethyl 3-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoate
CID 48637923
N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100025
5-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100155
5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320299
ethyl (3S)-3-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-3-phenylpropanoate
CID 92678641
ethyl 3-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methylcarbamoylamino]propanoate
CID 50830179
5-[[2-[[(2R)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92868083

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-phenyl-3-[[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]propanoate?
The IUPAC name of ethyl (3S)-3-phenyl-3-[[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]propanoate (CID 95081950) is ethyl (3S)-3-phenyl-3-[[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]propanoate.
What is the SMILES notation for ethyl (3S)-3-phenyl-3-[[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]propanoate?
The canonical SMILES for ethyl (3S)-3-phenyl-3-[[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]propanoate is CCOC(=O)C[C@H](NC(=O)NCc1nnc(C(=O)Nc2ccccc2)s1)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-phenyl-3-[[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]propanoate?
The InChIKey is CRPYMXXWSIMDDZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-2-31-19(28)13-17(15-9-5-3-6-10-15)25-22(30)23-14-18-26-27-21(32-18)20(29)24-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3,(H,24,29)(H2,23,25,30)/t17-/m0/s1.
What are the key properties of ethyl (3S)-3-phenyl-3-[[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]propanoate?
ethyl (3S)-3-phenyl-3-[[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]propanoate has a molecular weight of 453.52 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-phenyl-3-[[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]propanoate is sourced from PubChem (CID 95081950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).