1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-imino-6-methyl-4-(2-methyl-1,3-thiazole-4-carboximidoyl)piperazin-2-one

C18H17ClF3N5OS — CID 144720210

IUPAC1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-imino-6-methyl-4-(2-methyl-1,3-thiazole-4-carboximidoyl)piperazin-2-one
SMILES[H]/N=C1\C(=O)N(Cc2cccc(C(F)(F)F)c2Cl)C(C)CN1/C(=N/[H])c1csc(C)n1
InChIInChI=1S/C18H17ClF3N5OS/c1-9-6-27(15(23)13-8-29-10(2)25-13)16(24)17(28)26(9)7-11-4-3-5-12(14(11)19)18(20,21)22/h3-5,8-9,23-24H,6-7H2,1-2H3/b23-15+,24-16+
InChIKeyFXHZQJIQBSDGRO-DFEHQXHXSA-N
MW443.88 g/mol
LogP4.16
Rot. Bonds3

About 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-imino-6-methyl-4-(2-methyl-1,3-thiazole-4-carboximidoyl)piperazin-2-one

1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-imino-6-methyl-4-(2-methyl-1,3-thiazole-4-carboximidoyl)piperazin-2-one (PubChem CID 144720210) has the molecular formula C18H17ClF3N5OS and a molecular weight of 443.88 g/mol. Its IUPAC name is 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-imino-6-methyl-4-(2-methyl-1,3-thiazole-4-carboximidoyl)piperazin-2-one.

Molecular Properties

Compound Name1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-imino-6-methyl-4-(2-methyl-1,3-thiazole-4-carboximidoyl)piperazin-2-one
PubChem CID144720210
Molecular FormulaC18H17ClF3N5OS
Molecular Weight443.88 g/mol
Exact Mass443.08
IUPAC Name1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-imino-6-methyl-4-(2-methyl-1,3-thiazole-4-carboximidoyl)piperazin-2-one
SMILES[H]/N=C1\C(=O)N(Cc2cccc(C(F)(F)F)c2Cl)C(C)CN1/C(=N/[H])c1csc(C)n1
InChIInChI=1S/C18H17ClF3N5OS/c1-9-6-27(15(23)13-8-29-10(2)25-13)16(24)17(28)26(9)7-11-4-3-5-12(14(11)19)18(20,21)22/h3-5,8-9,23-24H,6-7H2,1-2H3/b23-15+,24-16+
InChIKeyFXHZQJIQBSDGRO-DFEHQXHXSA-N
XLogP4.16
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(5-methylpyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 90444842
7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1-methylpyrazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 123501627
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1H-pyrazol-5-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 86279482
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cycloheptyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 90402403
7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1-methylpyrazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 123910712
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 59252117
(6S)-6-methyl-7-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 86279088
(6R)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethynyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 162570582
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CID 25094618
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CID 83295681
5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
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[2-imino-3-(6-methylpyridine-2-carboximidoyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
CID 134426968

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-imino-6-methyl-4-(2-methyl-1,3-thiazole-4-carboximidoyl)piperazin-2-one?
The IUPAC name of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-imino-6-methyl-4-(2-methyl-1,3-thiazole-4-carboximidoyl)piperazin-2-one (CID 144720210) is 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-imino-6-methyl-4-(2-methyl-1,3-thiazole-4-carboximidoyl)piperazin-2-one.
What is the SMILES notation for 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-imino-6-methyl-4-(2-methyl-1,3-thiazole-4-carboximidoyl)piperazin-2-one?
The canonical SMILES for 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-imino-6-methyl-4-(2-methyl-1,3-thiazole-4-carboximidoyl)piperazin-2-one is [H]/N=C1\C(=O)N(Cc2cccc(C(F)(F)F)c2Cl)C(C)CN1/C(=N/[H])c1csc(C)n1.
What is the InChIKey of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-imino-6-methyl-4-(2-methyl-1,3-thiazole-4-carboximidoyl)piperazin-2-one?
The InChIKey is FXHZQJIQBSDGRO-DFEHQXHXSA-N. The full InChI is InChI=1S/C18H17ClF3N5OS/c1-9-6-27(15(23)13-8-29-10(2)25-13)16(24)17(28)26(9)7-11-4-3-5-12(14(11)19)18(20,21)22/h3-5,8-9,23-24H,6-7H2,1-2H3/b23-15+,24-16+.
What are the key properties of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-imino-6-methyl-4-(2-methyl-1,3-thiazole-4-carboximidoyl)piperazin-2-one?
1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-imino-6-methyl-4-(2-methyl-1,3-thiazole-4-carboximidoyl)piperazin-2-one has a molecular weight of 443.88 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-imino-6-methyl-4-(2-methyl-1,3-thiazole-4-carboximidoyl)piperazin-2-one is sourced from PubChem (CID 144720210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).