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

C21H32N4O5S — CID 3731955

IUPACethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)CC1
InChIInChI=1S/C21H32N4O5S/c1-5-29-19(27)25-12-10-23(11-13-25)18(26)16-14-31-17(22-16)15-6-8-24(9-7-15)20(28)30-21(2,3)4/h14-15H,5-13H2,1-4H3
InChIKeyJZBNESCGWAEFCI-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.17
Rot. Bonds3

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

ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 3731955) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID3731955
Molecular FormulaC21H32N4O5S
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC Nameethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)CC1
InChIInChI=1S/C21H32N4O5S/c1-5-29-19(27)25-12-10-23(11-13-25)18(26)16-14-31-17(22-16)15-6-8-24(9-7-15)20(28)30-21(2,3)4/h14-15H,5-13H2,1-4H3
InChIKeyJZBNESCGWAEFCI-UHFFFAOYSA-N
XLogP3.17
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl 4-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3408286
prop-2-ynyl 4-[4-(4-ethoxycarbonylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3691311
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
tert-butyl 4-[4-[(4-ethoxycarbonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25026904
tert-butyl 4-[4-[(pyridine-2-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3695799
tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 130131991
tert-butyl 4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 23963991
tert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 70375482
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-thiazole-4-carboxylate
CID 23131099
prop-2-ynyl 4-[4-(2,6-dimethylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3792950
tert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3316782
tert-butyl 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66749987

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate (CID 3731955) is ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)CC1.
What is the InChIKey of ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is JZBNESCGWAEFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-5-29-19(27)25-12-10-23(11-13-25)18(26)16-14-31-17(22-16)15-6-8-24(9-7-15)20(28)30-21(2,3)4/h14-15H,5-13H2,1-4H3.
What are the key properties of ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 3731955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).