1-(1,3-benzoxazol-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide

C23H21FN4O2S — CID 134012098

IUPAC1-(1,3-benzoxazol-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(F)cc2)s1)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C23H21FN4O2S/c24-17-7-5-15(6-8-17)13-18-14-25-22(31-18)27-21(29)16-9-11-28(12-10-16)23-26-19-3-1-2-4-20(19)30-23/h1-8,14,16H,9-13H2,(H,25,27,29)
InChIKeyUIBBPZLBSVNKNR-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.87
Rot. Bonds5

About 1-(1,3-benzoxazol-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide

1-(1,3-benzoxazol-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 134012098) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
PubChem CID134012098
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Name1-(1,3-benzoxazol-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(F)cc2)s1)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C23H21FN4O2S/c24-17-7-5-15(6-8-17)13-18-14-25-22(31-18)27-21(29)16-9-11-28(12-10-16)23-26-19-3-1-2-4-20(19)30-23/h1-8,14,16H,9-13H2,(H,25,27,29)
InChIKeyUIBBPZLBSVNKNR-UHFFFAOYSA-N
XLogP4.87
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 134012098) is 1-(1,3-benzoxazol-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide is O=C(Nc1ncc(Cc2ccc(F)cc2)s1)C1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is UIBBPZLBSVNKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c24-17-7-5-15(6-8-17)13-18-14-25-22(31-18)27-21(29)16-9-11-28(12-10-16)23-26-19-3-1-2-4-20(19)30-23/h1-8,14,16H,9-13H2,(H,25,27,29).
What are the key properties of 1-(1,3-benzoxazol-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide?
1-(1,3-benzoxazol-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 134012098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).