2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole

C16H19FN4O3S — CID 133391156

IUPAC2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole
SMILESCOc1cc(N2CCN(c3nc(C)c(C)s3)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C16H19FN4O3S/c1-10-11(2)25-16(18-10)20-6-4-19(5-7-20)13-9-15(24-3)12(17)8-14(13)21(22)23/h8-9H,4-7H2,1-3H3
InChIKeyBBTVVUFRJFTXKU-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.14
Rot. Bonds4

About 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole

2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole (PubChem CID 133391156) has the molecular formula C16H19FN4O3S and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole
PubChem CID133391156
Molecular FormulaC16H19FN4O3S
Molecular Weight366.42 g/mol
Exact Mass366.12
IUPAC Name2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole
SMILESCOc1cc(N2CCN(c3nc(C)c(C)s3)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C16H19FN4O3S/c1-10-11(2)25-16(18-10)20-6-4-19(5-7-20)13-9-15(24-3)12(17)8-14(13)21(22)23/h8-9H,4-7H2,1-3H3
InChIKeyBBTVVUFRJFTXKU-UHFFFAOYSA-N
XLogP3.14
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.14
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

1-(4-fluoro-5-methoxy-2-nitrophenyl)-4-pyridin-4-ylpiperazine
CID 75426080
1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 63598851
2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile
CID 133360839
1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133373587
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63597808
[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 71970970
methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate
CID 133391198
(2,5-dimethylfuran-3-yl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 133360170
4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole
CID 133391314
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454425
(2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 133360595

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole?
The IUPAC name of 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole (CID 133391156) is 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole.
What is the SMILES notation for 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole?
The canonical SMILES for 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole is COc1cc(N2CCN(c3nc(C)c(C)s3)CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole?
The InChIKey is BBTVVUFRJFTXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3S/c1-10-11(2)25-16(18-10)20-6-4-19(5-7-20)13-9-15(24-3)12(17)8-14(13)21(22)23/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole?
2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole has a molecular weight of 366.42 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole is sourced from PubChem (CID 133391156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).