N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine

C17H18FN5O2S — CID 55830095

IUPACN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESO=[N+]([O-])c1c(NC2CCN(Cc3ccc(F)cc3)CC2)nc2sccn12
InChIInChI=1S/C17H18FN5O2S/c18-13-3-1-12(2-4-13)11-21-7-5-14(6-8-21)19-15-16(23(24)25)22-9-10-26-17(22)20-15/h1-4,9-10,14,19H,5-8,11H2
InChIKeyMFEWTSSNILDLOB-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.52
Rot. Bonds5

About N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine

N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (PubChem CID 55830095) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
PubChem CID55830095
Molecular FormulaC17H18FN5O2S
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC NameN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESO=[N+]([O-])c1c(NC2CCN(Cc3ccc(F)cc3)CC2)nc2sccn12
InChIInChI=1S/C17H18FN5O2S/c18-13-3-1-12(2-4-13)11-21-7-5-14(6-8-21)19-15-16(23(24)25)22-9-10-26-17(22)20-15/h1-4,9-10,14,19H,5-8,11H2
InChIKeyMFEWTSSNILDLOB-UHFFFAOYSA-N
XLogP3.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (CID 55830095) is N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is O=[N+]([O-])c1c(NC2CCN(Cc3ccc(F)cc3)CC2)nc2sccn12.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The InChIKey is MFEWTSSNILDLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2S/c18-13-3-1-12(2-4-13)11-21-7-5-14(6-8-21)19-15-16(23(24)25)22-9-10-26-17(22)20-15/h1-4,9-10,14,19H,5-8,11H2.
What are the key properties of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine has a molecular weight of 375.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is sourced from PubChem (CID 55830095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).