tert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-hydroxy-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate

C42H66N6O7S2 — CID 157353915

IUPACtert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-hydroxy-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CO)N2CCC(c3nccs3)CC2)CC1.CCOC(=O)C(C1CCN(C(=O)OC(C)(C)C)CC1)N1CC=C(c2nccs2)CC1
InChIInChI=1S/C22H33N3O4S.C20H33N3O3S/c1-5-28-20(26)18(24-11-8-17(9-12-24)19-23-10-15-30-19)16-6-13-25(14-7-16)21(27)29-22(2,3)4;1-20(2,3)26-19(25)23-11-4-15(5-12-23)17(14-24)22-9-6-16(7-10-22)18-21-8-13-27-18/h8,10,15-16,18H,5-7,9,11-14H2,1-4H3;8,13,15-17,24H,4-7,9-12,14H2,1-3H3
InChIKeyBHVVWYXUNLLMPN-UHFFFAOYSA-N
MW831.16 g/mol
LogP7.14
Rot. Bonds9

About tert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-hydroxy-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-hydroxy-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 157353915) has the molecular formula C42H66N6O7S2 and a molecular weight of 831.16 g/mol. Its IUPAC name is tert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-hydroxy-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-hydroxy-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID157353915
Molecular FormulaC42H66N6O7S2
Molecular Weight831.16 g/mol
Exact Mass830.44
IUPAC Nametert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-hydroxy-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CO)N2CCC(c3nccs3)CC2)CC1.CCOC(=O)C(C1CCN(C(=O)OC(C)(C)C)CC1)N1CC=C(c2nccs2)CC1
InChIInChI=1S/C22H33N3O4S.C20H33N3O3S/c1-5-28-20(26)18(24-11-8-17(9-12-24)19-23-10-15-30-19)16-6-13-25(14-7-16)21(27)29-22(2,3)4;1-20(2,3)26-19(25)23-11-4-15(5-12-23)17(14-24)22-9-6-16(7-10-22)18-21-8-13-27-18/h8,10,15-16,18H,5-7,9,11-14H2,1-4H3;8,13,15-17,24H,4-7,9-12,14H2,1-3H3
InChIKeyBHVVWYXUNLLMPN-UHFFFAOYSA-N
XLogP7.14
TPSA137.87 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.16
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-hydroxy-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate
CID 58617606
tert-butyl 4-[2-ethoxy-1-(4-furo[2,3-b]pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 58617638
tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 160889980
ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146344558
1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 71692446
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-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate
CID 84815847
ethyl 4-thieno[3,2-c]pyridin-4-ylpiperidine-1-carboxylate
CID 18399709
(2R)-2-amino-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 119873347
tert-butyl 4-[1-[4-(1,3-thiazol-2-yl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178949
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
tert-butyl 4-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 143382792

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-hydroxy-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-hydroxy-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate (CID 157353915) is tert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-hydroxy-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-hydroxy-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-hydroxy-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(CO)N2CCC(c3nccs3)CC2)CC1.CCOC(=O)C(C1CCN(C(=O)OC(C)(C)C)CC1)N1CC=C(c2nccs2)CC1.
What is the InChIKey of tert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-hydroxy-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is BHVVWYXUNLLMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4S.C20H33N3O3S/c1-5-28-20(26)18(24-11-8-17(9-12-24)19-23-10-15-30-19)16-6-13-25(14-7-16)21(27)29-22(2,3)4;1-20(2,3)26-19(25)23-11-4-15(5-12-23)17(14-24)22-9-6-16(7-10-22)18-21-8-13-27-18/h8,10,15-16,18H,5-7,9,11-14H2,1-4H3;8,13,15-17,24H,4-7,9-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-hydroxy-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-hydroxy-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 831.16 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-hydroxy-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 157353915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).