methyl 4-chloro-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]-1,3-thiazole-5-carboxylate

C17H19ClFN3O3S — CID 51124753

IUPACmethyl 4-chloro-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2ccc(N3CCC(O)CC3)c(F)c2)nc1Cl
InChIInChI=1S/C17H19ClFN3O3S/c1-25-16(24)14-15(18)21-17(26-14)20-9-10-2-3-13(12(19)8-10)22-6-4-11(23)5-7-22/h2-3,8,11,23H,4-7,9H2,1H3,(H,20,21)
InChIKeyHNOOMTPUTSMSHR-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.30
Rot. Bonds5

About methyl 4-chloro-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 51124753) has the molecular formula C17H19ClFN3O3S and a molecular weight of 399.88 g/mol. Its IUPAC name is methyl 4-chloro-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]-1,3-thiazole-5-carboxylate
PubChem CID51124753
Molecular FormulaC17H19ClFN3O3S
Molecular Weight399.88 g/mol
Exact Mass399.08
IUPAC Namemethyl 4-chloro-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2ccc(N3CCC(O)CC3)c(F)c2)nc1Cl
InChIInChI=1S/C17H19ClFN3O3S/c1-25-16(24)14-15(18)21-17(26-14)20-9-10-2-3-13(12(19)8-10)22-6-4-11(23)5-7-22/h2-3,8,11,23H,4-7,9H2,1H3,(H,20,21)
InChIKeyHNOOMTPUTSMSHR-UHFFFAOYSA-N
XLogP3.30
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]-1,3-thiazole-5-carboxylate (CID 51124753) is methyl 4-chloro-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCc2ccc(N3CCC(O)CC3)c(F)c2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is HNOOMTPUTSMSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O3S/c1-25-16(24)14-15(18)21-17(26-14)20-9-10-2-3-13(12(19)8-10)22-6-4-11(23)5-7-22/h2-3,8,11,23H,4-7,9H2,1H3,(H,20,21).
What are the key properties of methyl 4-chloro-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 399.88 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 51124753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).