methyl 4-chloro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate

C15H21ClN2O4S — CID 133453113

IUPACmethyl 4-chloro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCC(OCC3CCOC3)CC2)nc1Cl
InChIInChI=1S/C15H21ClN2O4S/c1-20-14(19)12-13(16)17-15(23-12)18-5-2-11(3-6-18)22-9-10-4-7-21-8-10/h10-11H,2-9H2,1H3
InChIKeySDHSXSIDVNLMGQ-UHFFFAOYSA-N
MW360.86 g/mol
LogP2.61
Rot. Bonds5

About methyl 4-chloro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 133453113) has the molecular formula C15H21ClN2O4S and a molecular weight of 360.86 g/mol. Its IUPAC name is methyl 4-chloro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID133453113
Molecular FormulaC15H21ClN2O4S
Molecular Weight360.86 g/mol
Exact Mass360.09
IUPAC Namemethyl 4-chloro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCC(OCC3CCOC3)CC2)nc1Cl
InChIInChI=1S/C15H21ClN2O4S/c1-20-14(19)12-13(16)17-15(23-12)18-5-2-11(3-6-18)22-9-10-4-7-21-8-10/h10-11H,2-9H2,1H3
InChIKeySDHSXSIDVNLMGQ-UHFFFAOYSA-N
XLogP2.61
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 133453113) is methyl 4-chloro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCC(OCC3CCOC3)CC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is SDHSXSIDVNLMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4S/c1-20-14(19)12-13(16)17-15(23-12)18-5-2-11(3-6-18)22-9-10-4-7-21-8-10/h10-11H,2-9H2,1H3.
What are the key properties of methyl 4-chloro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 360.86 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133453113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).