methyl 4-methoxy-3-[3-oxo-4-(1,3-thiazol-2-yl)piperazin-1-yl]sulfonylbenzoate

C16H17N3O6S2 — CID 134161932

IUPACmethyl 4-methoxy-3-[3-oxo-4-(1,3-thiazol-2-yl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)N2CCN(c3nccs3)C(=O)C2)c1
InChIInChI=1S/C16H17N3O6S2/c1-24-12-4-3-11(15(21)25-2)9-13(12)27(22,23)18-6-7-19(14(20)10-18)16-17-5-8-26-16/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyBFDAXRNRSPLRMH-UHFFFAOYSA-N
MW411.46 g/mol
LogP0.98
Rot. Bonds5

About methyl 4-methoxy-3-[3-oxo-4-(1,3-thiazol-2-yl)piperazin-1-yl]sulfonylbenzoate

methyl 4-methoxy-3-[3-oxo-4-(1,3-thiazol-2-yl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 134161932) has the molecular formula C16H17N3O6S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 4-methoxy-3-[3-oxo-4-(1,3-thiazol-2-yl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[3-oxo-4-(1,3-thiazol-2-yl)piperazin-1-yl]sulfonylbenzoate
PubChem CID134161932
Molecular FormulaC16H17N3O6S2
Molecular Weight411.46 g/mol
Exact Mass411.06
IUPAC Namemethyl 4-methoxy-3-[3-oxo-4-(1,3-thiazol-2-yl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)N2CCN(c3nccs3)C(=O)C2)c1
InChIInChI=1S/C16H17N3O6S2/c1-24-12-4-3-11(15(21)25-2)9-13(12)27(22,23)18-6-7-19(14(20)10-18)16-17-5-8-26-16/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyBFDAXRNRSPLRMH-UHFFFAOYSA-N
XLogP0.98
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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dimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate
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1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
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3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-[3-(1,3-thiazol-2-yl)phenyl]benzamide
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4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide
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[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26009077
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3,4-dimethoxy-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide
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[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[3-oxo-4-(1,3-thiazol-2-yl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-methoxy-3-[3-oxo-4-(1,3-thiazol-2-yl)piperazin-1-yl]sulfonylbenzoate (CID 134161932) is methyl 4-methoxy-3-[3-oxo-4-(1,3-thiazol-2-yl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-methoxy-3-[3-oxo-4-(1,3-thiazol-2-yl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-methoxy-3-[3-oxo-4-(1,3-thiazol-2-yl)piperazin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCN(c3nccs3)C(=O)C2)c1.
What is the InChIKey of methyl 4-methoxy-3-[3-oxo-4-(1,3-thiazol-2-yl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is BFDAXRNRSPLRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S2/c1-24-12-4-3-11(15(21)25-2)9-13(12)27(22,23)18-6-7-19(14(20)10-18)16-17-5-8-26-16/h3-5,8-9H,6-7,10H2,1-2H3.
What are the key properties of methyl 4-methoxy-3-[3-oxo-4-(1,3-thiazol-2-yl)piperazin-1-yl]sulfonylbenzoate?
methyl 4-methoxy-3-[3-oxo-4-(1,3-thiazol-2-yl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 411.46 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-[3-oxo-4-(1,3-thiazol-2-yl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 134161932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).