2-hexoxy-N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide

C28H35N3O2S — CID 17370295

IUPAC2-hexoxy-N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESCCCCCCOc1ccccc1C(=O)Nc1ncc(CN2CCC(c3ccccc3)CC2)s1
InChIInChI=1S/C28H35N3O2S/c1-2-3-4-10-19-33-26-14-9-8-13-25(26)27(32)30-28-29-20-24(34-28)21-31-17-15-23(16-18-31)22-11-6-5-7-12-22/h5-9,11-14,20,23H,2-4,10,15-19,21H2,1H3,(H,29,30,32)
InChIKeyXZYHMOVKKVXSKD-UHFFFAOYSA-N
MW477.67 g/mol
LogP6.73
Rot. Bonds11

About 2-hexoxy-N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide

2-hexoxy-N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 17370295) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is 2-hexoxy-N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-hexoxy-N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID17370295
Molecular FormulaC28H35N3O2S
Molecular Weight477.67 g/mol
Exact Mass477.24
IUPAC Name2-hexoxy-N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESCCCCCCOc1ccccc1C(=O)Nc1ncc(CN2CCC(c3ccccc3)CC2)s1
InChIInChI=1S/C28H35N3O2S/c1-2-3-4-10-19-33-26-14-9-8-13-25(26)27(32)30-28-29-20-24(34-28)21-31-17-15-23(16-18-31)22-11-6-5-7-12-22/h5-9,11-14,20,23H,2-4,10,15-19,21H2,1H3,(H,29,30,32)
InChIKeyXZYHMOVKKVXSKD-UHFFFAOYSA-N
XLogP6.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-hexoxy-N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide (CID 17370295) is 2-hexoxy-N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-hexoxy-N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-hexoxy-N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide is CCCCCCOc1ccccc1C(=O)Nc1ncc(CN2CCC(c3ccccc3)CC2)s1.
What is the InChIKey of 2-hexoxy-N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is XZYHMOVKKVXSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-2-3-4-10-19-33-26-14-9-8-13-25(26)27(32)30-28-29-20-24(34-28)21-31-17-15-23(16-18-31)22-11-6-5-7-12-22/h5-9,11-14,20,23H,2-4,10,15-19,21H2,1H3,(H,29,30,32).
What are the key properties of 2-hexoxy-N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide?
2-hexoxy-N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 477.67 g/mol, XLogP of 6.73, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 17370295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).