N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide

C19H23F3N4O2S — CID 93305756

IUPACN-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESCc1cn([C@@H](C)C(=O)NCCN(C)C)/c(=N/C(=O)c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C19H23F3N4O2S/c1-12-11-26(13(2)16(27)23-8-9-25(3)4)18(29-12)24-17(28)14-6-5-7-15(10-14)19(20,21)22/h5-7,10-11,13H,8-9H2,1-4H3,(H,23,27)/b24-18-/t13-/m0/s1
InChIKeyUEJVJBZEQNMNAQ-ZBIUUBHZSA-N
MW428.48 g/mol
LogP2.86
Rot. Bonds6

About N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide

N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide (PubChem CID 93305756) has the molecular formula C19H23F3N4O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide
PubChem CID93305756
Molecular FormulaC19H23F3N4O2S
Molecular Weight428.48 g/mol
Exact Mass428.15
IUPAC NameN-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESCc1cn([C@@H](C)C(=O)NCCN(C)C)/c(=N/C(=O)c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C19H23F3N4O2S/c1-12-11-26(13(2)16(27)23-8-9-25(3)4)18(29-12)24-17(28)14-6-5-7-15(10-14)19(20,21)22/h5-7,10-11,13H,8-9H2,1-4H3,(H,23,27)/b24-18-/t13-/m0/s1
InChIKeyUEJVJBZEQNMNAQ-ZBIUUBHZSA-N
XLogP2.86
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 52.86
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]-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 93305676
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
N-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 93305611
3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 11000484
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 40885230
methyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate
CID 139743734
1-N-[2-(dimethylamino)ethyl]-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053234
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 3369020
2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid
CID 71536187
N-[2-(dimethylamino)ethyl]-2-[[4,5-dimethyl-2-(3-methylbenzoyl)imino-1,3-thiazol-3-yl]methyl]benzamide
CID 83283014
(3Z)-1-[2-(dimethylamino)ethyl]-1-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]urea
CID 87449945
2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461699

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide (CID 93305756) is N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-5-methyl-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]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide is Cc1cn([C@@H](C)C(=O)NCCN(C)C)/c(=N/C(=O)c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The InChIKey is UEJVJBZEQNMNAQ-ZBIUUBHZSA-N. The full InChI is InChI=1S/C19H23F3N4O2S/c1-12-11-26(13(2)16(27)23-8-9-25(3)4)18(29-12)24-17(28)14-6-5-7-15(10-14)19(20,21)22/h5-7,10-11,13H,8-9H2,1-4H3,(H,23,27)/b24-18-/t13-/m0/s1.
What are the key properties of N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide has a molecular weight of 428.48 g/mol, XLogP of 2.86, 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]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 93305756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).