tert-butyl 2-[methyl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetate

C26H36N6O4S — CID 3489038

IUPACtert-butyl 2-[methyl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetate
SMILESCN(CC(=O)OC(C)(C)C)C(=O)c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1
InChIInChI=1S/C26H36N6O4S/c1-26(2,3)36-22(33)17-29(4)24(34)20-18-37-23(28-20)19-8-11-31(12-9-19)25(35)32-15-13-30(14-16-32)21-7-5-6-10-27-21/h5-7,10,18-19H,8-9,11-17H2,1-4H3
InChIKeySFALMMUEYTWFGO-UHFFFAOYSA-N
MW528.68 g/mol
LogP3.07
Rot. Bonds5

About tert-butyl 2-[methyl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetate

tert-butyl 2-[methyl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetate (PubChem CID 3489038) has the molecular formula C26H36N6O4S and a molecular weight of 528.68 g/mol. Its IUPAC name is tert-butyl 2-[methyl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[methyl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetate
PubChem CID3489038
Molecular FormulaC26H36N6O4S
Molecular Weight528.68 g/mol
Exact Mass528.25
IUPAC Nametert-butyl 2-[methyl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetate
SMILESCN(CC(=O)OC(C)(C)C)C(=O)c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1
InChIInChI=1S/C26H36N6O4S/c1-26(2,3)36-22(33)17-29(4)24(34)20-18-37-23(28-20)19-8-11-31(12-9-19)25(35)32-15-13-30(14-16-32)21-7-5-6-10-27-21/h5-7,10,18-19H,8-9,11-17H2,1-4H3
InChIKeySFALMMUEYTWFGO-UHFFFAOYSA-N
XLogP3.07
TPSA99.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[methyl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetate with MolForge

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Related Compounds

[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 3814800
N'-(pyridine-2-carbonyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3858168
N-[3-(2-methylpropoxy)propyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3743422
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
CID 3483843
2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3802383
N-(2-oxothiolan-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3394297
1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
CID 3859388
N-(2-methoxy-6-methylphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3724442
methyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate
CID 3802104
tert-butyl 4-[4-[(pyridine-2-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3695799
N-(2-phenylpyrazol-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23822716
tert-butyl 4-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3408286

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methyl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[methyl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetate (CID 3489038) is tert-butyl 2-[methyl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[methyl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[methyl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetate is CN(CC(=O)OC(C)(C)C)C(=O)c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1.
What is the InChIKey of tert-butyl 2-[methyl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetate?
The InChIKey is SFALMMUEYTWFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4S/c1-26(2,3)36-22(33)17-29(4)24(34)20-18-37-23(28-20)19-8-11-31(12-9-19)25(35)32-15-13-30(14-16-32)21-7-5-6-10-27-21/h5-7,10,18-19H,8-9,11-17H2,1-4H3.
What are the key properties of tert-butyl 2-[methyl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetate?
tert-butyl 2-[methyl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetate has a molecular weight of 528.68 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[methyl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 3489038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).