tert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate

C21H28ClN3O3S — CID 168580839

IUPACtert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cccc(NCc3cnc(Cl)s3)c2)CC1
InChIInChI=1S/C21H28ClN3O3S/c1-21(2,3)28-20(26)25-9-7-15(8-10-25)14-27-17-6-4-5-16(11-17)23-12-18-13-24-19(22)29-18/h4-6,11,13,15,23H,7-10,12,14H2,1-3H3
InChIKeyYCLXRNJYHIMUFJ-UHFFFAOYSA-N
MW437.99 g/mol
LogP5.43
Rot. Bonds6

About tert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 168580839) has the molecular formula C21H28ClN3O3S and a molecular weight of 437.99 g/mol. Its IUPAC name is tert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate
PubChem CID168580839
Molecular FormulaC21H28ClN3O3S
Molecular Weight437.99 g/mol
Exact Mass437.15
IUPAC Nametert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cccc(NCc3cnc(Cl)s3)c2)CC1
InChIInChI=1S/C21H28ClN3O3S/c1-21(2,3)28-20(26)25-9-7-15(8-10-25)14-27-17-6-4-5-16(11-17)23-12-18-13-24-19(22)29-18/h4-6,11,13,15,23H,7-10,12,14H2,1-3H3
InChIKeyYCLXRNJYHIMUFJ-UHFFFAOYSA-N
XLogP5.43
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.99
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate
CID 168582840
tert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 168581724
tert-butyl 4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-methylanilino]piperidine-1-carboxylate
CID 168582732
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate
CID 97171383
2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
tert-butyl 4-[[3-(3-methoxy-3-oxopropyl)phenoxy]methyl]piperidine-1-carboxylate;cyclopropane
CID 144899236
tert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 168581213
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate
CID 71630557
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate (CID 168580839) is tert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2cccc(NCc3cnc(Cl)s3)c2)CC1.
What is the InChIKey of tert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is YCLXRNJYHIMUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3S/c1-21(2,3)28-20(26)25-9-7-15(8-10-25)14-27-17-6-4-5-16(11-17)23-12-18-13-24-19(22)29-18/h4-6,11,13,15,23H,7-10,12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 437.99 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 168580839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).