methyl 4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]carbamoyl]benzoate

C17H19N3O3S — CID 71810009

IUPACmethyl 4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC2CCN(c3nccs3)CC2)cc1
InChIInChI=1S/C17H19N3O3S/c1-23-16(22)13-4-2-12(3-5-13)15(21)19-14-6-9-20(10-7-14)17-18-8-11-24-17/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,19,21)
InChIKeyZSEDGCWSNTZTAL-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.33
Rot. Bonds4

About methyl 4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]carbamoyl]benzoate

methyl 4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]carbamoyl]benzoate (PubChem CID 71810009) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]carbamoyl]benzoate
PubChem CID71810009
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Namemethyl 4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC2CCN(c3nccs3)CC2)cc1
InChIInChI=1S/C17H19N3O3S/c1-23-16(22)13-4-2-12(3-5-13)15(21)19-14-6-9-20(10-7-14)17-18-8-11-24-17/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,19,21)
InChIKeyZSEDGCWSNTZTAL-UHFFFAOYSA-N
XLogP2.33
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]carbamoyl]benzoate (CID 71810009) is methyl 4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC2CCN(c3nccs3)CC2)cc1.
What is the InChIKey of methyl 4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]carbamoyl]benzoate?
The InChIKey is ZSEDGCWSNTZTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-23-16(22)13-4-2-12(3-5-13)15(21)19-14-6-9-20(10-7-14)17-18-8-11-24-17/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,19,21).
What are the key properties of methyl 4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]carbamoyl]benzoate?
methyl 4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]carbamoyl]benzoate has a molecular weight of 345.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]carbamoyl]benzoate is sourced from PubChem (CID 71810009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).