1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-phenylpiperidine-4-carboxamide

C21H20BrN3OS — CID 46907736

IUPAC1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1
InChIInChI=1S/C21H20BrN3OS/c22-17-8-6-15(7-9-17)19-14-27-21(24-19)25-12-10-16(11-13-25)20(26)23-18-4-2-1-3-5-18/h1-9,14,16H,10-13H2,(H,23,26)
InChIKeyJEACXEOIUIGTOT-UHFFFAOYSA-N
MW442.38 g/mol
LogP5.43
Rot. Bonds4

About 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-phenylpiperidine-4-carboxamide

1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-phenylpiperidine-4-carboxamide (PubChem CID 46907736) has the molecular formula C21H20BrN3OS and a molecular weight of 442.38 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-phenylpiperidine-4-carboxamide
PubChem CID46907736
Molecular FormulaC21H20BrN3OS
Molecular Weight442.38 g/mol
Exact Mass441.05
IUPAC Name1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1
InChIInChI=1S/C21H20BrN3OS/c22-17-8-6-15(7-9-17)19-14-27-21(24-19)25-12-10-16(11-13-25)20(26)23-18-4-2-1-3-5-18/h1-9,14,16H,10-13H2,(H,23,26)
InChIKeyJEACXEOIUIGTOT-UHFFFAOYSA-N
XLogP5.43
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.38
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-phenylpiperidine-4-carboxamide (CID 46907736) is 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-phenylpiperidine-4-carboxamide is O=C(Nc1ccccc1)C1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1.
What is the InChIKey of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is JEACXEOIUIGTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3OS/c22-17-8-6-15(7-9-17)19-14-27-21(24-19)25-12-10-16(11-13-25)20(26)23-18-4-2-1-3-5-18/h1-9,14,16H,10-13H2,(H,23,26).
What are the key properties of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-phenylpiperidine-4-carboxamide?
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 442.38 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 46907736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).