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

C16H20N4O2S — CID 71874419

IUPACmethyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(c3nnc(C)s3)C(C)C2)cc1
InChIInChI=1S/C16H20N4O2S/c1-11-10-19(8-9-20(11)16-18-17-12(2)23-16)14-6-4-13(5-7-14)15(21)22-3/h4-7,11H,8-10H2,1-3H3
InChIKeyGTXQGOWJEPXZFS-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.35
Rot. Bonds3

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

methyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate (PubChem CID 71874419) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is methyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate
PubChem CID71874419
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Namemethyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(c3nnc(C)s3)C(C)C2)cc1
InChIInChI=1S/C16H20N4O2S/c1-11-10-19(8-9-20(11)16-18-17-12(2)23-16)14-6-4-13(5-7-14)15(21)22-3/h4-7,11H,8-10H2,1-3H3
InChIKeyGTXQGOWJEPXZFS-UHFFFAOYSA-N
XLogP2.35
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate
CID 94800587
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CID 51104012
methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate
CID 124839911
methyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate
CID 120899411
methyl 4-[(3R)-3-methyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]benzoate
CID 98755888
4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid
CID 175133649
methyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate
CID 94819887
methyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 108729462
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
methyl 4-[(3S)-4-[(1-cyclopropyltetrazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate
CID 52513540
methyl 4-(3-fluoropiperazin-1-yl)benzoate
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methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate (CID 71874419) is methyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(c3nnc(C)s3)C(C)C2)cc1.
What is the InChIKey of methyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate?
The InChIKey is GTXQGOWJEPXZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-11-10-19(8-9-20(11)16-18-17-12(2)23-16)14-6-4-13(5-7-14)15(21)22-3/h4-7,11H,8-10H2,1-3H3.
What are the key properties of methyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate?
methyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate has a molecular weight of 332.43 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate is sourced from PubChem (CID 71874419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).