3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride

C17H19ClN4O3S — CID 119639393

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
SMILESCl.O=C(c1csc(-c2cccc([N+](=O)[O-])c2)n1)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H18N4O3S.ClH/c22-17(20-7-6-12-4-5-13(9-20)18-12)15-10-25-16(19-15)11-2-1-3-14(8-11)21(23)24;/h1-3,8,10,12-13,18H,4-7,9H2;1H
InChIKeyDMYHQGRDBBENKA-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.11
Rot. Bonds3

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride (PubChem CID 119639393) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
PubChem CID119639393
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
SMILESCl.O=C(c1csc(-c2cccc([N+](=O)[O-])c2)n1)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H18N4O3S.ClH/c22-17(20-7-6-12-4-5-13(9-20)18-12)15-10-25-16(19-15)11-2-1-3-14(8-11)21(23)24;/h1-3,8,10,12-13,18H,4-7,9H2;1H
InChIKeyDMYHQGRDBBENKA-UHFFFAOYSA-N
XLogP3.11
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.11
H-Bond Donors ≤ 51
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

(3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119580818
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 110022928
(4-cyclohexyloxypiperidin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 86873725
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone
CID 119636471
[2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94345269
(3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119579002
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrothiophen-3-yl)methanone
CID 81483358
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119637985
1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167916
(3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119174310
N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120602389
[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119561577

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride (CID 119639393) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride is Cl.O=C(c1csc(-c2cccc([N+](=O)[O-])c2)n1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
The InChIKey is DMYHQGRDBBENKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S.ClH/c22-17(20-7-6-12-4-5-13(9-20)18-12)15-10-25-16(19-15)11-2-1-3-14(8-11)21(23)24;/h1-3,8,10,12-13,18H,4-7,9H2;1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride has a molecular weight of 394.88 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119639393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).