ethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate

C16H20N4O3S2 — CID 8670194

IUPACethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Sc1nnc(NC(=O)Nc2ccc(C)cc2)s1
InChIInChI=1S/C16H20N4O3S2/c1-4-12(13(21)23-5-2)24-16-20-19-15(25-16)18-14(22)17-11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3,(H2,17,18,19,22)/t12-/m1/s1
InChIKeyYSWIEQRIHPVKRV-GFCCVEGCSA-N
MW380.50 g/mol
LogP3.92
Rot. Bonds7

About ethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate

ethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate (PubChem CID 8670194) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
PubChem CID8670194
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC Nameethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Sc1nnc(NC(=O)Nc2ccc(C)cc2)s1
InChIInChI=1S/C16H20N4O3S2/c1-4-12(13(21)23-5-2)24-16-20-19-15(25-16)18-14(22)17-11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3,(H2,17,18,19,22)/t12-/m1/s1
InChIKeyYSWIEQRIHPVKRV-GFCCVEGCSA-N
XLogP3.92
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 7385241
ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 7587113
(2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 7586966
ethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate
CID 7587650
1-(4-methylphenyl)-3-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7385186
ethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 7096099
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-acetylphenyl)butanamide
CID 2931489
1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea
CID 7587721
(2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 7587032
2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide
CID 7385215
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 2106088
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 4603468

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
The IUPAC name of ethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate (CID 8670194) is ethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate is CCOC(=O)[C@@H](CC)Sc1nnc(NC(=O)Nc2ccc(C)cc2)s1.
What is the InChIKey of ethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
The InChIKey is YSWIEQRIHPVKRV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-4-12(13(21)23-5-2)24-16-20-19-15(25-16)18-14(22)17-11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3,(H2,17,18,19,22)/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
ethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate has a molecular weight of 380.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 8670194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).