[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate

C24H22ClFN2O4S — CID 46622737

IUPAC[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESO=C(OCc1csc(COc2ccc(F)cc2)n1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H22ClFN2O4S/c25-18-3-1-16(2-4-18)23(29)28-11-9-17(10-12-28)24(30)32-13-20-15-33-22(27-20)14-31-21-7-5-19(26)6-8-21/h1-8,15,17H,9-14H2
InChIKeyIHTOEHHHMRQUFL-UHFFFAOYSA-N
MW488.97 g/mol
LogP5.11
Rot. Bonds7

About [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate (PubChem CID 46622737) has the molecular formula C24H22ClFN2O4S and a molecular weight of 488.97 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
PubChem CID46622737
Molecular FormulaC24H22ClFN2O4S
Molecular Weight488.97 g/mol
Exact Mass488.10
IUPAC Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESO=C(OCc1csc(COc2ccc(F)cc2)n1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H22ClFN2O4S/c25-18-3-1-16(2-4-18)23(29)28-11-9-17(10-12-28)24(30)32-13-20-15-33-22(27-20)14-31-21-7-5-19(26)6-8-21/h1-8,15,17H,9-14H2
InChIKeyIHTOEHHHMRQUFL-UHFFFAOYSA-N
XLogP5.11
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.97
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-ethyl-1,3-thiazol-4-yl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 35603787
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone
CID 55978922
3-(4-fluorophenoxy)propyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55309408
2-[(4-fluorophenoxy)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 24672806
(3S)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxamide
CID 94512708
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
CID 16601206
2-[1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 55784237
(4-methylpiperidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]methanone
CID 121094253
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 33187624
[4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 121094251
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119546694
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55309471

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate (CID 46622737) is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate is O=C(OCc1csc(COc2ccc(F)cc2)n1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The InChIKey is IHTOEHHHMRQUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O4S/c25-18-3-1-16(2-4-18)23(29)28-11-9-17(10-12-28)24(30)32-13-20-15-33-22(27-20)14-31-21-7-5-19(26)6-8-21/h1-8,15,17H,9-14H2.
What are the key properties of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate has a molecular weight of 488.97 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 46622737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).