furan-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C16H18N6O4S — CID 3464839

IUPACfuran-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccco1)N1CCN(c2ncnc(N3CCSC3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H18N6O4S/c23-16(12-2-1-8-26-12)20-5-3-19(4-6-20)14-13(22(24)25)15(18-10-17-14)21-7-9-27-11-21/h1-2,8,10H,3-7,9,11H2
InChIKeyOPGBZIWLNDFNHL-UHFFFAOYSA-N
MW390.43 g/mol
LogP1.45
Rot. Bonds4

About furan-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

furan-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 3464839) has the molecular formula C16H18N6O4S and a molecular weight of 390.43 g/mol. Its IUPAC name is furan-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID3464839
Molecular FormulaC16H18N6O4S
Molecular Weight390.43 g/mol
Exact Mass390.11
IUPAC Namefuran-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccco1)N1CCN(c2ncnc(N3CCSC3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H18N6O4S/c23-16(12-2-1-8-26-12)20-5-3-19(4-6-20)14-13(22(24)25)15(18-10-17-14)21-7-9-27-11-21/h1-2,8,10H,3-7,9,11H2
InChIKeyOPGBZIWLNDFNHL-UHFFFAOYSA-N
XLogP1.45
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3801431
[4-[6-(2,6-dimethoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3829106
3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine
CID 3683116
1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one
CID 3351185
[4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3586304
[4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3768060
furan-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 3489436
methyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 3471860
[4-[6-[(2,3-dimethoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3690679
furan-2-yl(thiomorpholin-4-yl)methanone
CID 2804982
furan-2-yl-[4-(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 171358351
furan-2-yl-[4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazin-1-yl]methanone
CID 3735386

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 3464839) is furan-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is O=C(c1ccco1)N1CCN(c2ncnc(N3CCSC3)c2[N+](=O)[O-])CC1.
What is the InChIKey of furan-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is OPGBZIWLNDFNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O4S/c23-16(12-2-1-8-26-12)20-5-3-19(4-6-20)14-13(22(24)25)15(18-10-17-14)21-7-9-27-11-21/h1-2,8,10H,3-7,9,11H2.
What are the key properties of furan-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
furan-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 390.43 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 3464839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).