2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-[2-(dimethylamino)ethyl]acetamide

C26H31ClF3N5O2S — CID 20815268

IUPAC2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCNC(=O)CNCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1
InChIInChI=1S/C26H31ClF3N5O2S/c1-34(2)15-13-32-24(36)17-31-12-3-14-35-23(20-6-10-22(11-7-20)37-26(28,29)30)18-38-25(35)33-16-19-4-8-21(27)9-5-19/h4-11,18,31H,3,12-17H2,1-2H3,(H,32,36)/b33-25-
InChIKeyFMLMAZFQLOJPPN-IVQJCJPDSA-N
MW570.08 g/mol
LogP4.53
Rot. Bonds13

About 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-[2-(dimethylamino)ethyl]acetamide

2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 20815268) has the molecular formula C26H31ClF3N5O2S and a molecular weight of 570.08 g/mol. Its IUPAC name is 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID20815268
Molecular FormulaC26H31ClF3N5O2S
Molecular Weight570.08 g/mol
Exact Mass569.18
IUPAC Name2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCNC(=O)CNCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1
InChIInChI=1S/C26H31ClF3N5O2S/c1-34(2)15-13-32-24(36)17-31-12-3-14-35-23(20-6-10-22(11-7-20)37-26(28,29)30)18-38-25(35)33-16-19-4-8-21(27)9-5-19/h4-11,18,31H,3,12-17H2,1-2H3,(H,32,36)/b33-25-
InChIKeyFMLMAZFQLOJPPN-IVQJCJPDSA-N
XLogP4.53
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.08
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-[2-(dimethylamino)ethyl]acetamide (CID 20815268) is 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-[2-(dimethylamino)ethyl]acetamide is CN(C)CCNC(=O)CNCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is FMLMAZFQLOJPPN-IVQJCJPDSA-N. The full InChI is InChI=1S/C26H31ClF3N5O2S/c1-34(2)15-13-32-24(36)17-31-12-3-14-35-23(20-6-10-22(11-7-20)37-26(28,29)30)18-38-25(35)33-16-19-4-8-21(27)9-5-19/h4-11,18,31H,3,12-17H2,1-2H3,(H,32,36)/b33-25-.
What are the key properties of 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-[2-(dimethylamino)ethyl]acetamide?
2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 570.08 g/mol, XLogP of 4.53, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 20815268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).