methyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate

C18H20N4O3S — CID 108729462

IUPACmethyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N2CCN(c3nnc(C)s3)CC2)cc1
InChIInChI=1S/C18H20N4O3S/c1-13-19-20-18(26-13)22-11-9-21(10-12-22)16(23)8-5-14-3-6-15(7-4-14)17(24)25-2/h3-8H,9-12H2,1-2H3/b8-5+
InChIKeyCUYLCTSXLHRQQR-VMPITWQZSA-N
MW372.45 g/mol
LogP2.00
Rot. Bonds4

About methyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate (PubChem CID 108729462) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate
PubChem CID108729462
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Namemethyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N2CCN(c3nnc(C)s3)CC2)cc1
InChIInChI=1S/C18H20N4O3S/c1-13-19-20-18(26-13)22-11-9-21(10-12-22)16(23)8-5-14-3-6-15(7-4-14)17(24)25-2/h3-8H,9-12H2,1-2H3/b8-5+
InChIKeyCUYLCTSXLHRQQR-VMPITWQZSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 76857450
methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 102603155
methyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 78501609
methyl 4-[(E)-3-(4-aminopiperidin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 92922385
methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate
CID 163551722
methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 26535461
methyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate
CID 71874419
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
2,2,2-trifluoro-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753212
(E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7540089
methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate
CID 95341212
methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate
CID 8806245

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate (CID 108729462) is methyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)N2CCN(c3nnc(C)s3)CC2)cc1.
What is the InChIKey of methyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate?
The InChIKey is CUYLCTSXLHRQQR-VMPITWQZSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-13-19-20-18(26-13)22-11-9-21(10-12-22)16(23)8-5-14-3-6-15(7-4-14)17(24)25-2/h3-8H,9-12H2,1-2H3/b8-5+.
What are the key properties of methyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate has a molecular weight of 372.45 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 108729462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).