N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide

C18H21F3N4O2S — CID 93305676

IUPACN-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESC[C@@H](C(=O)NCCN(C)C)n1ccs/c1=N\C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N4O2S/c1-12(15(26)22-7-8-24(2)3)25-9-10-28-17(25)23-16(27)13-5-4-6-14(11-13)18(19,20)21/h4-6,9-12H,7-8H2,1-3H3,(H,22,26)/b23-17-/t12-/m0/s1
InChIKeyXKCLIZKGUJJDNP-WIDXYARISA-N
MW414.45 g/mol
LogP2.55
Rot. Bonds6

About N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide

N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide (PubChem CID 93305676) has the molecular formula C18H21F3N4O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide
PubChem CID93305676
Molecular FormulaC18H21F3N4O2S
Molecular Weight414.45 g/mol
Exact Mass414.13
IUPAC NameN-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESC[C@@H](C(=O)NCCN(C)C)n1ccs/c1=N\C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N4O2S/c1-12(15(26)22-7-8-24(2)3)25-9-10-28-17(25)23-16(27)13-5-4-6-14(11-13)18(19,20)21/h4-6,9-12H,7-8H2,1-3H3,(H,22,26)/b23-17-/t12-/m0/s1
InChIKeyXKCLIZKGUJJDNP-WIDXYARISA-N
XLogP2.55
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 93305756
methyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate
CID 139743734
N-[3-[(1S)-2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]-1,3-thiazol-2-ylidene]-2-fluorobenzamide
CID 93306618
3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 11000484
1-N-[2-(dimethylamino)ethyl]-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053234
N-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 93305611
N-(oxolan-2-ylmethyl)-3-[[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]methyl]benzamide
CID 51067395
3,4-dimethoxy-N-[3-[[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
CID 51067339
2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid
CID 71536187
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 40885230
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 3369020
2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-1,3-thiazol-2-ylidene]benzamide
CID 93305678

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide (CID 93305676) is N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide is C[C@@H](C(=O)NCCN(C)C)n1ccs/c1=N\C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The InChIKey is XKCLIZKGUJJDNP-WIDXYARISA-N. The full InChI is InChI=1S/C18H21F3N4O2S/c1-12(15(26)22-7-8-24(2)3)25-9-10-28-17(25)23-16(27)13-5-4-6-14(11-13)18(19,20)21/h4-6,9-12H,7-8H2,1-3H3,(H,22,26)/b23-17-/t12-/m0/s1.
What are the key properties of N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide has a molecular weight of 414.45 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 93305676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).