methyl 5-(2-propylpiperazin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate

C12H19N3O4S2 — CID 120876182

IUPACmethyl 5-(2-propylpiperazin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate
SMILESCCCC1CNCCN1S(=O)(=O)c1scnc1C(=O)OC
InChIInChI=1S/C12H19N3O4S2/c1-3-4-9-7-13-5-6-15(9)21(17,18)12-10(11(16)19-2)14-8-20-12/h8-9,13H,3-7H2,1-2H3
InChIKeyHGAIPMRFINQWEI-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.69
Rot. Bonds5

About methyl 5-(2-propylpiperazin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate

methyl 5-(2-propylpiperazin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate (PubChem CID 120876182) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is methyl 5-(2-propylpiperazin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-propylpiperazin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate
PubChem CID120876182
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Namemethyl 5-(2-propylpiperazin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate
SMILESCCCC1CNCCN1S(=O)(=O)c1scnc1C(=O)OC
InChIInChI=1S/C12H19N3O4S2/c1-3-4-9-7-13-5-6-15(9)21(17,18)12-10(11(16)19-2)14-8-20-12/h8-9,13H,3-7H2,1-2H3
InChIKeyHGAIPMRFINQWEI-UHFFFAOYSA-N
XLogP0.69
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-propylpiperazin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(2-propylpiperazin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate (CID 120876182) is methyl 5-(2-propylpiperazin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-propylpiperazin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-propylpiperazin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate is CCCC1CNCCN1S(=O)(=O)c1scnc1C(=O)OC.
What is the InChIKey of methyl 5-(2-propylpiperazin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate?
The InChIKey is HGAIPMRFINQWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-3-4-9-7-13-5-6-15(9)21(17,18)12-10(11(16)19-2)14-8-20-12/h8-9,13H,3-7H2,1-2H3.
What are the key properties of methyl 5-(2-propylpiperazin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate?
methyl 5-(2-propylpiperazin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate has a molecular weight of 333.44 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-propylpiperazin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 120876182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).