methyl 5-cyclopropyl-2-fluoro-4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]benzoate

C22H27FN2O3S — CID 118111194

IUPACmethyl 5-cyclopropyl-2-fluoro-4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]benzoate
SMILESCOC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3csc(C)n3)CC2)cc1F
InChIInChI=1S/C22H27FN2O3S/c1-14-24-17(13-29-14)11-25-7-5-15(6-8-25)12-28-21-10-20(23)19(22(26)27-2)9-18(21)16-3-4-16/h9-10,13,15-16H,3-8,11-12H2,1-2H3
InChIKeyKTDNWGZPFFWZHL-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.55
Rot. Bonds7

About methyl 5-cyclopropyl-2-fluoro-4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]benzoate

methyl 5-cyclopropyl-2-fluoro-4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]benzoate (PubChem CID 118111194) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-fluoro-4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-fluoro-4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]benzoate
PubChem CID118111194
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Namemethyl 5-cyclopropyl-2-fluoro-4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]benzoate
SMILESCOC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3csc(C)n3)CC2)cc1F
InChIInChI=1S/C22H27FN2O3S/c1-14-24-17(13-29-14)11-25-7-5-15(6-8-25)12-28-21-10-20(23)19(22(26)27-2)9-18(21)16-3-4-16/h9-10,13,15-16H,3-8,11-12H2,1-2H3
InChIKeyKTDNWGZPFFWZHL-UHFFFAOYSA-N
XLogP4.55
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-cyclopropyl-2-fluoro-4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 144850326
methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110470
N-[5-cyclopropyl-2-fluoro-4-[[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]phenyl]-N-cyclopropylsulfonyl-2,2,2-trifluoroacetamide
CID 118353704
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118120580
N-methyl-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanamine
CID 63250806
[5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;methyl formate
CID 144996262
5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111314
methyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate
CID 122623725
1-[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorophenyl]ethanone
CID 123451180
tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate
CID 118110490
2-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propan-2-amine
CID 55258935
methyl (2S)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 130192330

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-fluoro-4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]benzoate?
The IUPAC name of methyl 5-cyclopropyl-2-fluoro-4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]benzoate (CID 118111194) is methyl 5-cyclopropyl-2-fluoro-4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]benzoate.
What is the SMILES notation for methyl 5-cyclopropyl-2-fluoro-4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]benzoate?
The canonical SMILES for methyl 5-cyclopropyl-2-fluoro-4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]benzoate is COC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3csc(C)n3)CC2)cc1F.
What is the InChIKey of methyl 5-cyclopropyl-2-fluoro-4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]benzoate?
The InChIKey is KTDNWGZPFFWZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-14-24-17(13-29-14)11-25-7-5-15(6-8-25)12-28-21-10-20(23)19(22(26)27-2)9-18(21)16-3-4-16/h9-10,13,15-16H,3-8,11-12H2,1-2H3.
What are the key properties of methyl 5-cyclopropyl-2-fluoro-4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]benzoate?
methyl 5-cyclopropyl-2-fluoro-4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]benzoate has a molecular weight of 418.53 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-fluoro-4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]benzoate is sourced from PubChem (CID 118111194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).