2-[(4-nitrophenyl)methyl]-5-piperidin-4-yl-1,3-thiazole

C15H17N3O2S — CID 18619735

IUPAC2-[(4-nitrophenyl)methyl]-5-piperidin-4-yl-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(Cc2ncc(C3CCNCC3)s2)cc1
InChIInChI=1S/C15H17N3O2S/c19-18(20)13-3-1-11(2-4-13)9-15-17-10-14(21-15)12-5-7-16-8-6-12/h1-4,10,12,16H,5-9H2
InChIKeyZCTVTRMXEGXAJJ-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.11
Rot. Bonds4

About 2-[(4-nitrophenyl)methyl]-5-piperidin-4-yl-1,3-thiazole

2-[(4-nitrophenyl)methyl]-5-piperidin-4-yl-1,3-thiazole (PubChem CID 18619735) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-5-piperidin-4-yl-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-5-piperidin-4-yl-1,3-thiazole
PubChem CID18619735
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-[(4-nitrophenyl)methyl]-5-piperidin-4-yl-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(Cc2ncc(C3CCNCC3)s2)cc1
InChIInChI=1S/C15H17N3O2S/c19-18(20)13-3-1-11(2-4-13)9-15-17-10-14(21-15)12-5-7-16-8-6-12/h1-4,10,12,16H,5-9H2
InChIKeyZCTVTRMXEGXAJJ-UHFFFAOYSA-N
XLogP3.11
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(4-nitrophenyl)methyl]-5-piperidin-4-yl-1,3-thiazole?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-5-piperidin-4-yl-1,3-thiazole (CID 18619735) is 2-[(4-nitrophenyl)methyl]-5-piperidin-4-yl-1,3-thiazole.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-5-piperidin-4-yl-1,3-thiazole?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-5-piperidin-4-yl-1,3-thiazole is O=[N+]([O-])c1ccc(Cc2ncc(C3CCNCC3)s2)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-5-piperidin-4-yl-1,3-thiazole?
The InChIKey is ZCTVTRMXEGXAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c19-18(20)13-3-1-11(2-4-13)9-15-17-10-14(21-15)12-5-7-16-8-6-12/h1-4,10,12,16H,5-9H2.
What are the key properties of 2-[(4-nitrophenyl)methyl]-5-piperidin-4-yl-1,3-thiazole?
2-[(4-nitrophenyl)methyl]-5-piperidin-4-yl-1,3-thiazole has a molecular weight of 303.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-5-piperidin-4-yl-1,3-thiazole is sourced from PubChem (CID 18619735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).