3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one

C22H20ClN3OS — CID 168580888

IUPAC3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one
SMILESO=C1C=C(Nc2ccccc2NCc2cnc(Cl)s2)CC(c2ccccc2)C1
InChIInChI=1S/C22H20ClN3OS/c23-22-25-14-19(28-22)13-24-20-8-4-5-9-21(20)26-17-10-16(11-18(27)12-17)15-6-2-1-3-7-15/h1-9,12,14,16,24,26H,10-11,13H2
InChIKeyDFGYQIAEZCJKKV-UHFFFAOYSA-N
MW409.94 g/mol
LogP5.85
Rot. Bonds6

About 3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one

3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one (PubChem CID 168580888) has the molecular formula C22H20ClN3OS and a molecular weight of 409.94 g/mol. Its IUPAC name is 3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one
PubChem CID168580888
Molecular FormulaC22H20ClN3OS
Molecular Weight409.94 g/mol
Exact Mass409.10
IUPAC Name3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one
SMILESO=C1C=C(Nc2ccccc2NCc2cnc(Cl)s2)CC(c2ccccc2)C1
InChIInChI=1S/C22H20ClN3OS/c23-22-25-14-19(28-22)13-24-20-8-4-5-9-21(20)26-17-10-16(11-18(27)12-17)15-6-2-1-3-7-15/h1-9,12,14,16,24,26H,10-11,13H2
InChIKeyDFGYQIAEZCJKKV-UHFFFAOYSA-N
XLogP5.85
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one 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 3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one (CID 168580888) is 3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one is O=C1C=C(Nc2ccccc2NCc2cnc(Cl)s2)CC(c2ccccc2)C1.
What is the InChIKey of 3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one?
The InChIKey is DFGYQIAEZCJKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3OS/c23-22-25-14-19(28-22)13-24-20-8-4-5-9-21(20)26-17-10-16(11-18(27)12-17)15-6-2-1-3-7-15/h1-9,12,14,16,24,26H,10-11,13H2.
What are the key properties of 3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one?
3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one has a molecular weight of 409.94 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]anilino]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 168580888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).