ethyl 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-4-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylate

C24H39N3O4S — CID 54072537

IUPACethyl 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-4-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1C(C)C
InChIInChI=1S/C24H39N3O4S/c1-7-30-22(28)20-19(16(2)3)25-21(32-20)17-8-12-26(13-9-17)18-10-14-27(15-11-18)23(29)31-24(4,5)6/h16-18H,7-15H2,1-6H3
InChIKeyMHLMWLMOTNJEBE-UHFFFAOYSA-N
MW465.66 g/mol
LogP5.02
Rot. Bonds5

About ethyl 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-4-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylate

ethyl 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-4-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 54072537) has the molecular formula C24H39N3O4S and a molecular weight of 465.66 g/mol. Its IUPAC name is ethyl 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-4-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-4-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylate
PubChem CID54072537
Molecular FormulaC24H39N3O4S
Molecular Weight465.66 g/mol
Exact Mass465.27
IUPAC Nameethyl 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-4-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1C(C)C
InChIInChI=1S/C24H39N3O4S/c1-7-30-22(28)20-19(16(2)3)25-21(32-20)17-8-12-26(13-9-17)18-10-14-27(15-11-18)23(29)31-24(4,5)6/h16-18H,7-15H2,1-6H3
InChIKeyMHLMWLMOTNJEBE-UHFFFAOYSA-N
XLogP5.02
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-4-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 66509374
tert-butyl 4-(5-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate
CID 86702006
tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
CID 123273994
ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 3731955
tert-butyl 4-(5-chloro-3-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate
CID 178075880
tert-butyl 4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidine-1-carboxylate
CID 67052687
ethyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 90440188
tert-butyl 4-[4-[(4-ethoxycarbonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25026904
ethyl 4-(4-pyridin-4-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 78318993
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 171074856
ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate
CID 118998293
ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 69255413

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-4-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-4-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylate (CID 54072537) is ethyl 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-4-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-4-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-4-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1C(C)C.
What is the InChIKey of ethyl 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-4-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is MHLMWLMOTNJEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O4S/c1-7-30-22(28)20-19(16(2)3)25-21(32-20)17-8-12-26(13-9-17)18-10-14-27(15-11-18)23(29)31-24(4,5)6/h16-18H,7-15H2,1-6H3.
What are the key properties of ethyl 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-4-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylate?
ethyl 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-4-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 465.66 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-4-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 54072537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).