2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-phenylmethoxypyridin-2-amine;2,2,2-trifluoroacetic acid

C44H47F3N8O6S2 — CID 160920448

IUPAC2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-phenylmethoxypyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4ccccc4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccccc4)c3)s2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O3S.C21H24N4OS.C2HF3O2/c1-24-9-7-16(8-10-24)21-23-13-19(29-21)17-11-18(20(22-12-17)25(26)27)28-14-15-5-3-2-4-6-15;1-25-9-7-16(8-10-25)21-24-13-19(27-21)17-11-18(20(22)23-12-17)26-14-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,11-13,16H,7-10,14H2,1H3;2-6,11-13,16H,7-10,14H2,1H3,(H2,22,23);(H,6,7)
InChIKeyZBCOMBHPYHPGLS-UHFFFAOYSA-N
MW905.04 g/mol
LogP9.31
Rot. Bonds11

About 2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-phenylmethoxypyridin-2-amine;2,2,2-trifluoroacetic acid

2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-phenylmethoxypyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 160920448) has the molecular formula C44H47F3N8O6S2 and a molecular weight of 905.04 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-phenylmethoxypyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-phenylmethoxypyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID160920448
Molecular FormulaC44H47F3N8O6S2
Molecular Weight905.04 g/mol
Exact Mass904.30
IUPAC Name2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-phenylmethoxypyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4ccccc4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccccc4)c3)s2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O3S.C21H24N4OS.C2HF3O2/c1-24-9-7-16(8-10-24)21-23-13-19(29-21)17-11-18(20(22-12-17)25(26)27)28-14-15-5-3-2-4-6-15;1-25-9-7-16(8-10-25)21-24-13-19(27-21)17-11-18(20(22)23-12-17)26-14-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,11-13,16H,7-10,14H2,1H3;2-6,11-13,16H,7-10,14H2,1H3,(H2,22,23);(H,6,7)
InChIKeyZBCOMBHPYHPGLS-UHFFFAOYSA-N
XLogP9.31
TPSA182.96 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.04
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-phenylmethoxypyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-phenylmethoxypyridin-2-amine;2,2,2-trifluoroacetic acid (CID 160920448) is 2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-phenylmethoxypyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-phenylmethoxypyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-phenylmethoxypyridin-2-amine;2,2,2-trifluoroacetic acid is CN1CCC(c2ncc(-c3cnc(N)c(OCc4ccccc4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4ccccc4)c3)s2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-phenylmethoxypyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ZBCOMBHPYHPGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S.C21H24N4OS.C2HF3O2/c1-24-9-7-16(8-10-24)21-23-13-19(29-21)17-11-18(20(22-12-17)25(26)27)28-14-15-5-3-2-4-6-15;1-25-9-7-16(8-10-25)21-24-13-19(27-21)17-11-18(20(22)23-12-17)26-14-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,11-13,16H,7-10,14H2,1H3;2-6,11-13,16H,7-10,14H2,1H3,(H2,22,23);(H,6,7).
What are the key properties of 2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-phenylmethoxypyridin-2-amine;2,2,2-trifluoroacetic acid?
2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-phenylmethoxypyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 905.04 g/mol, XLogP of 9.31, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)-5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-1,3-thiazole;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-phenylmethoxypyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160920448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).