N-[(2-chloro-4-fluorophenyl)methyl]-2-methylthiazinane-3-carboxamide

C13H16ClFN2OS — CID 91240604

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-methylthiazinane-3-carboxamide
SMILESCN1SCCCC1C(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C13H16ClFN2OS/c1-17-12(3-2-6-19-17)13(18)16-8-9-4-5-10(15)7-11(9)14/h4-5,7,12H,2-3,6,8H2,1H3,(H,16,18)
InChIKeyDZRQWPROGGHKGI-UHFFFAOYSA-N
MW302.80 g/mol
LogP2.84
Rot. Bonds3

About N-[(2-chloro-4-fluorophenyl)methyl]-2-methylthiazinane-3-carboxamide

N-[(2-chloro-4-fluorophenyl)methyl]-2-methylthiazinane-3-carboxamide (PubChem CID 91240604) has the molecular formula C13H16ClFN2OS and a molecular weight of 302.80 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-methylthiazinane-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-methylthiazinane-3-carboxamide
PubChem CID91240604
Molecular FormulaC13H16ClFN2OS
Molecular Weight302.80 g/mol
Exact Mass302.07
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-methylthiazinane-3-carboxamide
SMILESCN1SCCCC1C(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C13H16ClFN2OS/c1-17-12(3-2-6-19-17)13(18)16-8-9-4-5-10(15)7-11(9)14/h4-5,7,12H,2-3,6,8H2,1H3,(H,16,18)
InChIKeyDZRQWPROGGHKGI-UHFFFAOYSA-N
XLogP2.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 71463306
N-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
CID 20968164
(4S)-N-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-2-oxoimidazolidine-4-carboxamide
CID 71461565
N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 3236011
cis-(1R,3S)-N-[(2-chloro-4-fluorophenyl)methyl]-3-hydroxycyclohexane-1-carboxamide
CID 133268532
N-[(2-chloro-4-fluorophenyl)methyl]-1-(cyclopentanecarbonyl)piperidine-4-carboxamide
CID 72887342
(3R)-3-N-[(2-chloro-4-fluorophenyl)methyl]piperidine-1,3-dicarboxamide
CID 97116009
(4S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2,6-dimethyl-3-pyridinyl)-3-methyl-2-oxoimidazolidine-4-carboxamide
CID 71459840
N-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-(6-methyl-2-pyridinyl)-2-oxoimidazolidine-4-carboxamide
CID 25096712
N-[(2-chloro-4-fluorophenyl)methyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
CID 68621358
N-[(2-chlorophenyl)methyl]-1-methylpiperidine-2-carboxamide
CID 110851383
N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 72939363

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-methylthiazinane-3-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-methylthiazinane-3-carboxamide (CID 91240604) is N-[(2-chloro-4-fluorophenyl)methyl]-2-methylthiazinane-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-methylthiazinane-3-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-methylthiazinane-3-carboxamide is CN1SCCCC1C(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-methylthiazinane-3-carboxamide?
The InChIKey is DZRQWPROGGHKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2OS/c1-17-12(3-2-6-19-17)13(18)16-8-9-4-5-10(15)7-11(9)14/h4-5,7,12H,2-3,6,8H2,1H3,(H,16,18).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-methylthiazinane-3-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylthiazinane-3-carboxamide has a molecular weight of 302.80 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-methylthiazinane-3-carboxamide is sourced from PubChem (CID 91240604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).