tert-butyl N-[[3-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-2-yl]methyl]carbamate

C17H25N5O4S — CID 133397126

IUPACtert-butyl N-[[3-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-2-yl]methyl]carbamate
SMILESCC1CCCN(c2nc3sccn3c2[N+](=O)[O-])C1CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N5O4S/c1-11-6-5-7-20(12(11)10-18-16(23)26-17(2,3)4)13-14(22(24)25)21-8-9-27-15(21)19-13/h8-9,11-12H,5-7,10H2,1-4H3,(H,18,23)
InChIKeyZRFZXYHAVRMLDO-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.43
Rot. Bonds4

About tert-butyl N-[[3-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-2-yl]methyl]carbamate

tert-butyl N-[[3-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-2-yl]methyl]carbamate (PubChem CID 133397126) has the molecular formula C17H25N5O4S and a molecular weight of 395.49 g/mol. Its IUPAC name is tert-butyl N-[[3-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-2-yl]methyl]carbamate
PubChem CID133397126
Molecular FormulaC17H25N5O4S
Molecular Weight395.49 g/mol
Exact Mass395.16
IUPAC Nametert-butyl N-[[3-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-2-yl]methyl]carbamate
SMILESCC1CCCN(c2nc3sccn3c2[N+](=O)[O-])C1CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N5O4S/c1-11-6-5-7-20(12(11)10-18-16(23)26-17(2,3)4)13-14(22(24)25)21-8-9-27-15(21)19-13/h8-9,11-12H,5-7,10H2,1-4H3,(H,18,23)
InChIKeyZRFZXYHAVRMLDO-UHFFFAOYSA-N
XLogP3.43
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate
CID 133397149
N-[[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]methyl]ethanamine
CID 80546147
2-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-amine
CID 115313596
tert-butyl N-[[4-methyl-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-2-yl]methyl]carbamate
CID 71847656
(3R)-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-3-ol
CID 40725285
tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 97174530
6-[2-(furan-2-yl)azepan-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
CID 75524480
2-[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-3-yl]acetamide
CID 133355900
tert-butyl N-[[(2R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97174544
tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174207
2-[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)pyrrolidin-3-yl]ethanol
CID 115657955
tert-butyl N-[[3-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate
CID 133397141

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-2-yl]methyl]carbamate (CID 133397126) is tert-butyl N-[[3-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-2-yl]methyl]carbamate is CC1CCCN(c2nc3sccn3c2[N+](=O)[O-])C1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-2-yl]methyl]carbamate?
The InChIKey is ZRFZXYHAVRMLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4S/c1-11-6-5-7-20(12(11)10-18-16(23)26-17(2,3)4)13-14(22(24)25)21-8-9-27-15(21)19-13/h8-9,11-12H,5-7,10H2,1-4H3,(H,18,23).
What are the key properties of tert-butyl N-[[3-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[3-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-2-yl]methyl]carbamate has a molecular weight of 395.49 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 133397126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).