[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone

C18H15BrN4O3S2 — CID 55929244

IUPAC[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1csc(-c2cc(Br)cs2)n1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H15BrN4O3S2/c19-12-9-16(27-10-12)17-20-13(11-28-17)18(24)22-7-5-21(6-8-22)14-3-1-2-4-15(14)23(25)26/h1-4,9-11H,5-8H2
InChIKeyWDCVSYDIZQBHAD-UHFFFAOYSA-N
MW479.38 g/mol
LogP4.50
Rot. Bonds4

About [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone

[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 55929244) has the molecular formula C18H15BrN4O3S2 and a molecular weight of 479.38 g/mol. Its IUPAC name is [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID55929244
Molecular FormulaC18H15BrN4O3S2
Molecular Weight479.38 g/mol
Exact Mass477.98
IUPAC Name[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1csc(-c2cc(Br)cs2)n1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H15BrN4O3S2/c19-12-9-16(27-10-12)17-20-13(11-28-17)18(24)22-7-5-21(6-8-22)14-3-1-2-4-15(14)23(25)26/h1-4,9-11H,5-8H2
InChIKeyWDCVSYDIZQBHAD-UHFFFAOYSA-N
XLogP4.50
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 54.50
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

[4-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55959989
[4-(2-nitrophenyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 51311705
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 32688287
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 46823573
(5-cyclopropyl-1,2-oxazol-3-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 17420897
[4-(4-nitrophenyl)piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 9033193
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 26782988
(3-methyl-1,2-oxazol-5-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825860
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 31235679
(3,6-dichloro-2-pyridinyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 26783004
[4-(2-fluorophenyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 36840265
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (CID 55929244) is [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is O=C(c1csc(-c2cc(Br)cs2)n1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is WDCVSYDIZQBHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3S2/c19-12-9-16(27-10-12)17-20-13(11-28-17)18(24)22-7-5-21(6-8-22)14-3-1-2-4-15(14)23(25)26/h1-4,9-11H,5-8H2.
What are the key properties of [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 479.38 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55929244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).