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

C24H35N3OS — CID 11857825

IUPAC4-(azepan-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole
SMILESc1cc(-c2nc(CN3CCCCCC3)cs2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C24H35N3OS/c1-2-5-16-27(15-4-1)19-22-20-29-24(25-22)21-9-11-23(12-10-21)28-18-8-17-26-13-6-3-7-14-26/h9-12,20H,1-8,13-19H2
InChIKeyNQWNCJGFCIBOAT-UHFFFAOYSA-N
MW413.63 g/mol
LogP5.44
Rot. Bonds8

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

4-(azepan-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole (PubChem CID 11857825) has the molecular formula C24H35N3OS and a molecular weight of 413.63 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole
PubChem CID11857825
Molecular FormulaC24H35N3OS
Molecular Weight413.63 g/mol
Exact Mass413.25
IUPAC Name4-(azepan-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole
SMILESc1cc(-c2nc(CN3CCCCCC3)cs2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C24H35N3OS/c1-2-5-16-27(15-4-1)19-22-20-29-24(25-22)21-9-11-23(12-10-21)28-18-8-17-26-13-6-3-7-14-26/h9-12,20H,1-8,13-19H2
InChIKeyNQWNCJGFCIBOAT-UHFFFAOYSA-N
XLogP5.44
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.63
LogP ≤ 55.44
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-(azepan-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole?
The IUPAC name of 4-(azepan-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole (CID 11857825) is 4-(azepan-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole?
The canonical SMILES for 4-(azepan-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole is c1cc(-c2nc(CN3CCCCCC3)cs2)ccc1OCCCN1CCCCC1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole?
The InChIKey is NQWNCJGFCIBOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3OS/c1-2-5-16-27(15-4-1)19-22-20-29-24(25-22)21-9-11-23(12-10-21)28-18-8-17-26-13-6-3-7-14-26/h9-12,20H,1-8,13-19H2.
What are the key properties of 4-(azepan-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole?
4-(azepan-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole has a molecular weight of 413.63 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazole is sourced from PubChem (CID 11857825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).