4-(piperidin-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole

C23H33N3OS — CID 11857749

IUPAC4-(piperidin-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole
SMILESc1cc(-c2nc(CN3CCCCC3)cs2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C23H33N3OS/c1-3-12-25(13-4-1)16-7-17-27-22-10-8-20(9-11-22)23-24-21(19-28-23)18-26-14-5-2-6-15-26/h8-11,19H,1-7,12-18H2
InChIKeyUKDQLKMECNPMEQ-UHFFFAOYSA-N
MW399.60 g/mol
LogP5.05
Rot. Bonds8

About 4-(piperidin-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole

4-(piperidin-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole (PubChem CID 11857749) has the molecular formula C23H33N3OS and a molecular weight of 399.60 g/mol. Its IUPAC name is 4-(piperidin-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(piperidin-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole
PubChem CID11857749
Molecular FormulaC23H33N3OS
Molecular Weight399.60 g/mol
Exact Mass399.23
IUPAC Name4-(piperidin-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole
SMILESc1cc(-c2nc(CN3CCCCC3)cs2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C23H33N3OS/c1-3-12-25(13-4-1)16-7-17-27-22-10-8-20(9-11-22)23-24-21(19-28-23)18-26-14-5-2-6-15-26/h8-11,19H,1-7,12-18H2
InChIKeyUKDQLKMECNPMEQ-UHFFFAOYSA-N
XLogP5.05
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.60
LogP ≤ 55.05
H-Bond Donors ≤ 50
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 4-(piperidin-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole?
The IUPAC name of 4-(piperidin-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole (CID 11857749) is 4-(piperidin-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-(piperidin-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole?
The canonical SMILES for 4-(piperidin-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole is c1cc(-c2nc(CN3CCCCC3)cs2)ccc1OCCCN1CCCCC1.
What is the InChIKey of 4-(piperidin-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole?
The InChIKey is UKDQLKMECNPMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3OS/c1-3-12-25(13-4-1)16-7-17-27-22-10-8-20(9-11-22)23-24-21(19-28-23)18-26-14-5-2-6-15-26/h8-11,19H,1-7,12-18H2.
What are the key properties of 4-(piperidin-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole?
4-(piperidin-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole has a molecular weight of 399.60 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidin-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole is sourced from PubChem (CID 11857749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).