N-[4-[(3-tert-butyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine

C21H28ClN3OS — CID 66690000

IUPACN-[4-[(3-tert-butyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine
SMILESCc1cc(Oc2snc(C(C)(C)C)c2Cl)c(C)cc1/N=C/N1CCCCC1
InChIInChI=1S/C21H28ClN3OS/c1-14-12-17(26-20-18(22)19(24-27-20)21(3,4)5)15(2)11-16(14)23-13-25-9-7-6-8-10-25/h11-13H,6-10H2,1-5H3/b23-13+
InChIKeyWXEISYIVHQWWKL-YDZHTSKRSA-N
MW406.00 g/mol
LogP6.65
Rot. Bonds4

About N-[4-[(3-tert-butyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine

N-[4-[(3-tert-butyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine (PubChem CID 66690000) has the molecular formula C21H28ClN3OS and a molecular weight of 406.00 g/mol. Its IUPAC name is N-[4-[(3-tert-butyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine.

Molecular Properties

Compound NameN-[4-[(3-tert-butyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine
PubChem CID66690000
Molecular FormulaC21H28ClN3OS
Molecular Weight406.00 g/mol
Exact Mass405.16
IUPAC NameN-[4-[(3-tert-butyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine
SMILESCc1cc(Oc2snc(C(C)(C)C)c2Cl)c(C)cc1/N=C/N1CCCCC1
InChIInChI=1S/C21H28ClN3OS/c1-14-12-17(26-20-18(22)19(24-27-20)21(3,4)5)15(2)11-16(14)23-13-25-9-7-6-8-10-25/h11-13H,6-10H2,1-5H3/b23-13+
InChIKeyWXEISYIVHQWWKL-YDZHTSKRSA-N
XLogP6.65
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.00
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[4-[(3-tert-butyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-tert-butyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine?
The IUPAC name of N-[4-[(3-tert-butyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine (CID 66690000) is N-[4-[(3-tert-butyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine.
What is the SMILES notation for N-[4-[(3-tert-butyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine?
The canonical SMILES for N-[4-[(3-tert-butyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine is Cc1cc(Oc2snc(C(C)(C)C)c2Cl)c(C)cc1/N=C/N1CCCCC1.
What is the InChIKey of N-[4-[(3-tert-butyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine?
The InChIKey is WXEISYIVHQWWKL-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H28ClN3OS/c1-14-12-17(26-20-18(22)19(24-27-20)21(3,4)5)15(2)11-16(14)23-13-25-9-7-6-8-10-25/h11-13H,6-10H2,1-5H3/b23-13+.
What are the key properties of N-[4-[(3-tert-butyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine?
N-[4-[(3-tert-butyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine has a molecular weight of 406.00 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-tert-butyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-1-piperidin-1-ylmethanimine is sourced from PubChem (CID 66690000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).