methyl 3-methyl-2-[[3-[4-(phenylcarbamothioylamino)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]butanoate

C22H23N5O4S — CID 87368192

IUPACmethyl 3-methyl-2-[[3-[4-(phenylcarbamothioylamino)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1nc(-c2ccc(NC(=S)Nc3ccccc3)cc2)no1)C(C)C
InChIInChI=1S/C22H23N5O4S/c1-13(2)17(21(29)30-3)25-19(28)20-26-18(27-31-20)14-9-11-16(12-10-14)24-22(32)23-15-7-5-4-6-8-15/h4-13,17H,1-3H3,(H,25,28)(H2,23,24,32)
InChIKeyCPYGFBMSLTWMQM-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.47
Rot. Bonds7

About methyl 3-methyl-2-[[3-[4-(phenylcarbamothioylamino)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]butanoate

methyl 3-methyl-2-[[3-[4-(phenylcarbamothioylamino)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]butanoate (PubChem CID 87368192) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is methyl 3-methyl-2-[[3-[4-(phenylcarbamothioylamino)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[3-[4-(phenylcarbamothioylamino)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]butanoate
PubChem CID87368192
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Namemethyl 3-methyl-2-[[3-[4-(phenylcarbamothioylamino)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1nc(-c2ccc(NC(=S)Nc3ccccc3)cc2)no1)C(C)C
InChIInChI=1S/C22H23N5O4S/c1-13(2)17(21(29)30-3)25-19(28)20-26-18(27-31-20)14-9-11-16(12-10-14)24-22(32)23-15-7-5-4-6-8-15/h4-13,17H,1-3H3,(H,25,28)(H2,23,24,32)
InChIKeyCPYGFBMSLTWMQM-UHFFFAOYSA-N
XLogP3.47
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[3-[4-(phenylcarbamothioylamino)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[3-[4-(phenylcarbamothioylamino)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]butanoate (CID 87368192) is methyl 3-methyl-2-[[3-[4-(phenylcarbamothioylamino)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[3-[4-(phenylcarbamothioylamino)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[3-[4-(phenylcarbamothioylamino)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]butanoate is COC(=O)C(NC(=O)c1nc(-c2ccc(NC(=S)Nc3ccccc3)cc2)no1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[3-[4-(phenylcarbamothioylamino)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]butanoate?
The InChIKey is CPYGFBMSLTWMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-13(2)17(21(29)30-3)25-19(28)20-26-18(27-31-20)14-9-11-16(12-10-14)24-22(32)23-15-7-5-4-6-8-15/h4-13,17H,1-3H3,(H,25,28)(H2,23,24,32).
What are the key properties of methyl 3-methyl-2-[[3-[4-(phenylcarbamothioylamino)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]butanoate?
methyl 3-methyl-2-[[3-[4-(phenylcarbamothioylamino)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]butanoate has a molecular weight of 453.52 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[3-[4-(phenylcarbamothioylamino)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]butanoate is sourced from PubChem (CID 87368192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).