2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole

C14H16BrN5O2S — CID 133476609

IUPAC2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole
SMILESCC(c1nccs1)N1CCN(c2c(Br)cncc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16BrN5O2S/c1-10(14-17-2-7-23-14)18-3-5-19(6-4-18)13-11(15)8-16-9-12(13)20(21)22/h2,7-10H,3-6H2,1H3
InChIKeySLLJYBWPSBWHNO-UHFFFAOYSA-N
MW398.29 g/mol
LogP3.09
Rot. Bonds4

About 2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole

2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole (PubChem CID 133476609) has the molecular formula C14H16BrN5O2S and a molecular weight of 398.29 g/mol. Its IUPAC name is 2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole
PubChem CID133476609
Molecular FormulaC14H16BrN5O2S
Molecular Weight398.29 g/mol
Exact Mass397.02
IUPAC Name2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole
SMILESCC(c1nccs1)N1CCN(c2c(Br)cncc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16BrN5O2S/c1-10(14-17-2-7-23-14)18-3-5-19(6-4-18)13-11(15)8-16-9-12(13)20(21)22/h2,7-10H,3-6H2,1H3
InChIKeySLLJYBWPSBWHNO-UHFFFAOYSA-N
XLogP3.09
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
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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Related Compounds

2-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476612
2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476537
[2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol
CID 133476616
2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476620
2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476367
5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carboxamide
CID 133476732
2-[1-[4-[(4-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,3-thiazole
CID 122143737
6-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyrazine-2-carboxamide
CID 133476331
4-chloro-2-(4-nitrophenyl)-5-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridazin-3-one
CID 133476465
N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide
CID 133476554
1-(3-bromo-5-nitro-4-pyridinyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
CID 133452417
2-[1-[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476366

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole?
The IUPAC name of 2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole (CID 133476609) is 2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole?
The canonical SMILES for 2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole is CC(c1nccs1)N1CCN(c2c(Br)cncc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole?
The InChIKey is SLLJYBWPSBWHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O2S/c1-10(14-17-2-7-23-14)18-3-5-19(6-4-18)13-11(15)8-16-9-12(13)20(21)22/h2,7-10H,3-6H2,1H3.
What are the key properties of 2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole?
2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole has a molecular weight of 398.29 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole is sourced from PubChem (CID 133476609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).