methyl 4-[5-(1-phenylethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butanoate

C16H20N4O3S — CID 56794359

IUPACmethyl 4-[5-(1-phenylethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butanoate
SMILESCOC(=O)CCCc1nnc(NC(=O)NC(C)c2ccccc2)s1
InChIInChI=1S/C16H20N4O3S/c1-11(12-7-4-3-5-8-12)17-15(22)18-16-20-19-13(24-16)9-6-10-14(21)23-2/h3-5,7-8,11H,6,9-10H2,1-2H3,(H2,17,18,20,22)
InChIKeyXNNFIHHWPWCCDA-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.92
Rot. Bonds7

About methyl 4-[5-(1-phenylethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butanoate

methyl 4-[5-(1-phenylethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butanoate (PubChem CID 56794359) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is methyl 4-[5-(1-phenylethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-(1-phenylethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butanoate
PubChem CID56794359
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Namemethyl 4-[5-(1-phenylethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butanoate
SMILESCOC(=O)CCCc1nnc(NC(=O)NC(C)c2ccccc2)s1
InChIInChI=1S/C16H20N4O3S/c1-11(12-7-4-3-5-8-12)17-15(22)18-16-20-19-13(24-16)9-6-10-14(21)23-2/h3-5,7-8,11H,6,9-10H2,1-2H3,(H2,17,18,20,22)
InChIKeyXNNFIHHWPWCCDA-UHFFFAOYSA-N
XLogP2.92
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(1-phenylethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butanoate?
The IUPAC name of methyl 4-[5-(1-phenylethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butanoate (CID 56794359) is methyl 4-[5-(1-phenylethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-(1-phenylethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-(1-phenylethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butanoate is COC(=O)CCCc1nnc(NC(=O)NC(C)c2ccccc2)s1.
What is the InChIKey of methyl 4-[5-(1-phenylethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butanoate?
The InChIKey is XNNFIHHWPWCCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-11(12-7-4-3-5-8-12)17-15(22)18-16-20-19-13(24-16)9-6-10-14(21)23-2/h3-5,7-8,11H,6,9-10H2,1-2H3,(H2,17,18,20,22).
What are the key properties of methyl 4-[5-(1-phenylethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butanoate?
methyl 4-[5-(1-phenylethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butanoate has a molecular weight of 348.43 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(1-phenylethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butanoate is sourced from PubChem (CID 56794359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).