(E)-3-(2-fluorophenyl)-2-methyl-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]prop-2-enamide

C17H23FN2O2S — CID 90264803

IUPAC(E)-3-(2-fluorophenyl)-2-methyl-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]prop-2-enamide
SMILESC/C(=C\c1ccccc1F)C(=O)NCCCN1CCS(=O)CC1
InChIInChI=1S/C17H23FN2O2S/c1-14(13-15-5-2-3-6-16(15)18)17(21)19-7-4-8-20-9-11-23(22)12-10-20/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,21)/b14-13+
InChIKeyQLYIVQQUZCGCFU-BUHFOSPRSA-N
MW338.45 g/mol
LogP1.80
Rot. Bonds6

About (E)-3-(2-fluorophenyl)-2-methyl-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]prop-2-enamide

(E)-3-(2-fluorophenyl)-2-methyl-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]prop-2-enamide (PubChem CID 90264803) has the molecular formula C17H23FN2O2S and a molecular weight of 338.45 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-2-methyl-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-2-methyl-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]prop-2-enamide
PubChem CID90264803
Molecular FormulaC17H23FN2O2S
Molecular Weight338.45 g/mol
Exact Mass338.15
IUPAC Name(E)-3-(2-fluorophenyl)-2-methyl-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]prop-2-enamide
SMILESC/C(=C\c1ccccc1F)C(=O)NCCCN1CCS(=O)CC1
InChIInChI=1S/C17H23FN2O2S/c1-14(13-15-5-2-3-6-16(15)18)17(21)19-7-4-8-20-9-11-23(22)12-10-20/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,21)/b14-13+
InChIKeyQLYIVQQUZCGCFU-BUHFOSPRSA-N
XLogP1.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]amino]ethyl]benzamide
CID 110309432
(E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride
CID 118480970
(E)-3-(2-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-methylprop-2-enamide
CID 110298638
N'-tert-butyl-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390044
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-propan-2-yloxamide
CID 42390042
(E)-3-(2-fluorophenyl)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]prop-2-enamide
CID 110305238
(E)-N-cyclohexyl-3-(2-fluorophenyl)-2-methylprop-2-enamide
CID 110298620
N'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390054
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide
CID 110298659
3-(3-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]benzamide
CID 145429286
N-[5-(4-ethylpiperazin-1-yl)pentyl]-2-fluorobenzamide
CID 110444095
N'-(4-chlorophenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389939

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-2-methyl-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-fluorophenyl)-2-methyl-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]prop-2-enamide (CID 90264803) is (E)-3-(2-fluorophenyl)-2-methyl-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-2-methyl-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-fluorophenyl)-2-methyl-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]prop-2-enamide is C/C(=C\c1ccccc1F)C(=O)NCCCN1CCS(=O)CC1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-2-methyl-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]prop-2-enamide?
The InChIKey is QLYIVQQUZCGCFU-BUHFOSPRSA-N. The full InChI is InChI=1S/C17H23FN2O2S/c1-14(13-15-5-2-3-6-16(15)18)17(21)19-7-4-8-20-9-11-23(22)12-10-20/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,21)/b14-13+.
What are the key properties of (E)-3-(2-fluorophenyl)-2-methyl-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]prop-2-enamide?
(E)-3-(2-fluorophenyl)-2-methyl-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]prop-2-enamide has a molecular weight of 338.45 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-2-methyl-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]prop-2-enamide is sourced from PubChem (CID 90264803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).