4-naphthalen-1-yl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole

C24H19F3N4O2S — CID 16761291

IUPAC4-naphthalen-1-yl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2nc(-c3cccc4ccccc34)cs2)CC1
InChIInChI=1S/C24H19F3N4O2S/c25-24(26,27)17-8-9-21(22(14-17)31(32)33)29-10-12-30(13-11-29)23-28-20(15-34-23)19-7-3-5-16-4-1-2-6-18(16)19/h1-9,14-15H,10-13H2
InChIKeyAHGSPSYGAPFKOQ-UHFFFAOYSA-N
MW484.50 g/mol
LogP6.22
Rot. Bonds4

About 4-naphthalen-1-yl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole

4-naphthalen-1-yl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole (PubChem CID 16761291) has the molecular formula C24H19F3N4O2S and a molecular weight of 484.50 g/mol. Its IUPAC name is 4-naphthalen-1-yl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-naphthalen-1-yl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole
PubChem CID16761291
Molecular FormulaC24H19F3N4O2S
Molecular Weight484.50 g/mol
Exact Mass484.12
IUPAC Name4-naphthalen-1-yl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2nc(-c3cccc4ccccc34)cs2)CC1
InChIInChI=1S/C24H19F3N4O2S/c25-24(26,27)17-8-9-21(22(14-17)31(32)33)29-10-12-30(13-11-29)23-28-20(15-34-23)19-7-3-5-16-4-1-2-6-18(16)19/h1-9,14-15H,10-13H2
InChIKeyAHGSPSYGAPFKOQ-UHFFFAOYSA-N
XLogP6.22
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.50
LogP ≤ 56.22
H-Bond Donors ≤ 50
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

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CID 4282856
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1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
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1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 46823573
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923
N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17114137

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-yl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-naphthalen-1-yl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole (CID 16761291) is 4-naphthalen-1-yl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-naphthalen-1-yl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-naphthalen-1-yl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2nc(-c3cccc4ccccc34)cs2)CC1.
What is the InChIKey of 4-naphthalen-1-yl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole?
The InChIKey is AHGSPSYGAPFKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2S/c25-24(26,27)17-8-9-21(22(14-17)31(32)33)29-10-12-30(13-11-29)23-28-20(15-34-23)19-7-3-5-16-4-1-2-6-18(16)19/h1-9,14-15H,10-13H2.
What are the key properties of 4-naphthalen-1-yl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole?
4-naphthalen-1-yl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole has a molecular weight of 484.50 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 16761291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).