2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide

C24H21F3N4OS — CID 117092751

IUPAC2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESCN(C)c1cccc(Nc2nc3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3s2)c1
InChIInChI=1S/C24H21F3N4OS/c1-31(2)19-8-4-7-18(13-19)29-23-30-20-10-9-16(12-21(20)33-23)22(32)28-14-15-5-3-6-17(11-15)24(25,26)27/h3-13H,14H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyBQGUUPSIMIWOSA-UHFFFAOYSA-N
MW470.52 g/mol
LogP6.05
Rot. Bonds6

About 2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide

2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 117092751) has the molecular formula C24H21F3N4OS and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID117092751
Molecular FormulaC24H21F3N4OS
Molecular Weight470.52 g/mol
Exact Mass470.14
IUPAC Name2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESCN(C)c1cccc(Nc2nc3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3s2)c1
InChIInChI=1S/C24H21F3N4OS/c1-31(2)19-8-4-7-18(13-19)29-23-30-20-10-9-16(12-21(20)33-23)22(32)28-14-15-5-3-6-17(11-15)24(25,26)27/h3-13H,14H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyBQGUUPSIMIWOSA-UHFFFAOYSA-N
XLogP6.05
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117092673
2-(4-imidazol-1-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 117088351
2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 117087910
4-(dimethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 27515025
2-[3-(dimethylamino)anilino]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide
CID 117092331
2-morpholin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 117090418
N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192094
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
3-[[[3-(dimethylamino)benzoyl]amino]methyl]benzamide
CID 32636517
3-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2319650
3-(dimethylamino)-N'-[2-[3-(trifluoromethyl)phenyl]acetyl]benzohydrazide
CID 27606687
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-phenylethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
CID 89230692

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide (CID 117092751) is 2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide is CN(C)c1cccc(Nc2nc3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3s2)c1.
What is the InChIKey of 2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is BQGUUPSIMIWOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4OS/c1-31(2)19-8-4-7-18(13-19)29-23-30-20-10-9-16(12-21(20)33-23)22(32)28-14-15-5-3-6-17(11-15)24(25,26)27/h3-13H,14H2,1-2H3,(H,28,32)(H,29,30).
What are the key properties of 2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 470.52 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117092751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).