5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole

C20H20N4O3S — CID 157212003

IUPAC5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole
SMILESO=[N+]([O-])c1ncc(-c2cnc(C3CCNCC3)s2)cc1OCc1ccccc1
InChIInChI=1S/C20H20N4O3S/c25-24(26)19-17(27-13-14-4-2-1-3-5-14)10-16(11-22-19)18-12-23-20(28-18)15-6-8-21-9-7-15/h1-5,10-12,15,21H,6-9,13H2
InChIKeyUZWKIFORVVCANK-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.16
Rot. Bonds6

About 5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole

5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole (PubChem CID 157212003) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole.

Molecular Properties

Compound Name5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole
PubChem CID157212003
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole
SMILESO=[N+]([O-])c1ncc(-c2cnc(C3CCNCC3)s2)cc1OCc1ccccc1
InChIInChI=1S/C20H20N4O3S/c25-24(26)19-17(27-13-14-4-2-1-3-5-14)10-16(11-22-19)18-12-23-20(28-18)15-6-8-21-9-7-15/h1-5,10-12,15,21H,6-9,13H2
InChIKeyUZWKIFORVVCANK-UHFFFAOYSA-N
XLogP4.16
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
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-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole?
The IUPAC name of 5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole (CID 157212003) is 5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole.
What is the SMILES notation for 5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole?
The canonical SMILES for 5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole is O=[N+]([O-])c1ncc(-c2cnc(C3CCNCC3)s2)cc1OCc1ccccc1.
What is the InChIKey of 5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole?
The InChIKey is UZWKIFORVVCANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-24(26)19-17(27-13-14-4-2-1-3-5-14)10-16(11-22-19)18-12-23-20(28-18)15-6-8-21-9-7-15/h1-5,10-12,15,21H,6-9,13H2.
What are the key properties of 5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole?
5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole has a molecular weight of 396.47 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-nitro-5-phenylmethoxy-3-pyridinyl)-2-piperidin-4-yl-1,3-thiazole is sourced from PubChem (CID 157212003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).