(5-nitrofuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride

C19H19ClN4O4S — CID 71780648

IUPAC(5-nitrofuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C19H18N4O4S.ClH/c24-19(16-6-7-17(27-16)23(25)26)22-10-8-21(9-11-22)12-15-13-28-18(20-15)14-4-2-1-3-5-14;/h1-7,13H,8-12H2;1H
InChIKeyJWMDZPVETYXKNV-UHFFFAOYSA-N
MW434.91 g/mol
LogP3.69
Rot. Bonds5

About (5-nitrofuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride

(5-nitrofuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride (PubChem CID 71780648) has the molecular formula C19H19ClN4O4S and a molecular weight of 434.91 g/mol. Its IUPAC name is (5-nitrofuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(5-nitrofuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride
PubChem CID71780648
Molecular FormulaC19H19ClN4O4S
Molecular Weight434.91 g/mol
Exact Mass434.08
IUPAC Name(5-nitrofuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C19H18N4O4S.ClH/c24-19(16-6-7-17(27-16)23(25)26)22-10-8-21(9-11-22)12-15-13-28-18(20-15)14-4-2-1-3-5-14;/h1-7,13H,8-12H2;1H
InChIKeyJWMDZPVETYXKNV-UHFFFAOYSA-N
XLogP3.69
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 53.69
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-(2-nitrophenyl)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30463157
[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 17145985
(3-phenylfuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 24655305
3-phenyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 30463070
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 30463145
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 55683750
(3-methylthiophen-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30214352
2,2-dimethyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 37274617
4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 6456473
1-benzofuran-2-yl-[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
CID 34019768
[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 71780646
2-(methylamino)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 120703470

Frequently Asked Questions

What is the IUPAC name of (5-nitrofuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (5-nitrofuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride (CID 71780648) is (5-nitrofuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (5-nitrofuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (5-nitrofuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride is Cl.O=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1.
What is the InChIKey of (5-nitrofuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride?
The InChIKey is JWMDZPVETYXKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S.ClH/c24-19(16-6-7-17(27-16)23(25)26)22-10-8-21(9-11-22)12-15-13-28-18(20-15)14-4-2-1-3-5-14;/h1-7,13H,8-12H2;1H.
What are the key properties of (5-nitrofuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride?
(5-nitrofuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride has a molecular weight of 434.91 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrofuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 71780648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).