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

C42H44F2N8O4S2 — CID 157150260

IUPAC3-[(4-fluorophenyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4ccc(F)cc4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccc(F)cc4)c3)s2)CC1
InChIInChI=1S/C21H21FN4O3S.C21H23FN4OS/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;1-26-8-6-15(7-9-26)21-25-12-19(28-21)16-10-18(20(23)24-11-16)27-13-14-2-4-17(22)5-3-14/h2-5,10-12,15H,6-9,13H2,1H3;2-5,10-12,15H,6-9,13H2,1H3,(H2,23,24)
InChIKeyALEDLJHULRGVEL-UHFFFAOYSA-N
MW827.00 g/mol
LogP8.96
Rot. Bonds11

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

3-[(4-fluorophenyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (PubChem CID 157150260) has the molecular formula C42H44F2N8O4S2 and a molecular weight of 827.00 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
PubChem CID157150260
Molecular FormulaC42H44F2N8O4S2
Molecular Weight827.00 g/mol
Exact Mass826.29
IUPAC Name3-[(4-fluorophenyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4ccc(F)cc4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccc(F)cc4)c3)s2)CC1
InChIInChI=1S/C21H21FN4O3S.C21H23FN4OS/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;1-26-8-6-15(7-9-26)21-25-12-19(28-21)16-10-18(20(23)24-11-16)27-13-14-2-4-17(22)5-3-14/h2-5,10-12,15H,6-9,13H2,1H3;2-5,10-12,15H,6-9,13H2,1H3,(H2,23,24)
InChIKeyALEDLJHULRGVEL-UHFFFAOYSA-N
XLogP8.96
TPSA145.66 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.00
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'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 3-[(4-fluorophenyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The IUPAC name of 3-[(4-fluorophenyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (CID 157150260) is 3-[(4-fluorophenyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The canonical SMILES for 3-[(4-fluorophenyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is CN1CCC(c2ncc(-c3cnc(N)c(OCc4ccc(F)cc4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccc(F)cc4)c3)s2)CC1.
What is the InChIKey of 3-[(4-fluorophenyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The InChIKey is ALEDLJHULRGVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S.C21H23FN4OS/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;1-26-8-6-15(7-9-26)21-25-12-19(28-21)16-10-18(20(23)24-11-16)27-13-14-2-4-17(22)5-3-14/h2-5,10-12,15H,6-9,13H2,1H3;2-5,10-12,15H,6-9,13H2,1H3,(H2,23,24).
What are the key properties of 3-[(4-fluorophenyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
3-[(4-fluorophenyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole has a molecular weight of 827.00 g/mol, XLogP of 8.96, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[5-[(4-fluorophenyl)methoxy]-6-nitro-3-pyridinyl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 157150260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).