5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole

C21H21FN4O3S — CID 157150262

IUPAC5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccc(F)cc4)c3)s2)CC1
InChIInChI=1S/C21H21FN4O3S/c1-25-8-6-15(7-9-25)21-24-12-19(30-21)16-10-18(20(23-11-16)26(27)28)29-13-14-2-4-17(22)5-3-14/h2-5,10-12,15H,6-9,13H2,1H3
InChIKeyYAWRRKDCAJUCPJ-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.64
Rot. Bonds6

About 5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole

5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (PubChem CID 157150262) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
PubChem CID157150262
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccc(F)cc4)c3)s2)CC1
InChIInChI=1S/C21H21FN4O3S/c1-25-8-6-15(7-9-25)21-24-12-19(30-21)16-10-18(20(23-11-16)26(27)28)29-13-14-2-4-17(22)5-3-14/h2-5,10-12,15H,6-9,13H2,1H3
InChIKeyYAWRRKDCAJUCPJ-UHFFFAOYSA-N
XLogP4.64
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.64
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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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The IUPAC name of 5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (CID 157150262) is 5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.
What is the SMILES notation for 5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The canonical SMILES for 5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccc(F)cc4)c3)s2)CC1.
What is the InChIKey of 5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The InChIKey is YAWRRKDCAJUCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-25-8-6-15(7-9-25)21-24-12-19(30-21)16-10-18(20(23-11-16)26(27)28)29-13-14-2-4-17(22)5-3-14/h2-5,10-12,15H,6-9,13H2,1H3.
What are the key properties of 5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole has a molecular weight of 428.49 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 157150262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).