2-(4-benzylpiperazin-1-yl)-5-nitro-1,3-thiazole

C14H16N4O2S — CID 146049481

IUPAC2-(4-benzylpiperazin-1-yl)-5-nitro-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C14H16N4O2S/c19-18(20)13-10-15-14(21-13)17-8-6-16(7-9-17)11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2
InChIKeyFGOOSDISAMLMIX-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.37
Rot. Bonds4

About 2-(4-benzylpiperazin-1-yl)-5-nitro-1,3-thiazole

2-(4-benzylpiperazin-1-yl)-5-nitro-1,3-thiazole (PubChem CID 146049481) has the molecular formula C14H16N4O2S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-nitro-1,3-thiazole.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-5-nitro-1,3-thiazole
PubChem CID146049481
Molecular FormulaC14H16N4O2S
Molecular Weight304.37 g/mol
Exact Mass304.10
IUPAC Name2-(4-benzylpiperazin-1-yl)-5-nitro-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C14H16N4O2S/c19-18(20)13-10-15-14(21-13)17-8-6-16(7-9-17)11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2
InChIKeyFGOOSDISAMLMIX-UHFFFAOYSA-N
XLogP2.37
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Aminothiazole 1
CID 5329384
N,N-diethyl-3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline
CID 116816
N-Benzyl-N'-(5-nitro-1,3-thiazol-2-yl)urea
CID 10286133
1-(5-Nitro-1,3-thiazol-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 126601212
1-[(4-Fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 91620345
1-[(3-Fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 126601240
Propanenitrile, 3-[[4-[2-(5-nitro-2-thiazolyl)diazenyl]phenyl](2-phenylethyl)amino]-
CID 88222
Propanenitrile, 3-((4-(2-(5-nitro-2-thiazolyl)diazenyl)phenyl)(3-phenylpropyl)amino)-
CID 171430
2-(5-benzyl-1,2,5-oxadiazol-2-yl)-N-(2-fluoroethyl)-1,3-thiazol-5-amine
CID 87610433
2-[4-[(4-Nitrophenyl)methyl]piperazin-1-yl]-1,3-thiazole;hydrochloride
CID 24198758
thiazolyl-N-benzylhydroxylamine
CID 129669034
6-[4-[(2-Fluorophenyl)methyl]piperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
CID 24508030

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-nitro-1,3-thiazole?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-nitro-1,3-thiazole (CID 146049481) is 2-(4-benzylpiperazin-1-yl)-5-nitro-1,3-thiazole.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-nitro-1,3-thiazole?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-nitro-1,3-thiazole is O=[N+]([O-])c1cnc(N2CCN(Cc3ccccc3)CC2)s1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-nitro-1,3-thiazole?
The InChIKey is FGOOSDISAMLMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c19-18(20)13-10-15-14(21-13)17-8-6-16(7-9-17)11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-nitro-1,3-thiazole?
2-(4-benzylpiperazin-1-yl)-5-nitro-1,3-thiazole has a molecular weight of 304.37 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-5-nitro-1,3-thiazole is sourced from PubChem (CID 146049481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).