N-(3-chloro-4-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide

C12H12ClFN2O2S — CID 71798046

IUPACN-(3-chloro-4-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSCC(C(=O)Nc2ccc(F)c(Cl)c2)N1
InChIInChI=1S/C12H12ClFN2O2S/c13-8-5-7(1-2-9(8)14)15-12(18)10-6-19-4-3-11(17)16-10/h1-2,5,10H,3-4,6H2,(H,15,18)(H,16,17)
InChIKeyJWMBHBHNHUPTOW-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.04
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 71798046) has the molecular formula C12H12ClFN2O2S and a molecular weight of 302.76 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID71798046
Molecular FormulaC12H12ClFN2O2S
Molecular Weight302.76 g/mol
Exact Mass302.03
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSCC(C(=O)Nc2ccc(F)c(Cl)c2)N1
InChIInChI=1S/C12H12ClFN2O2S/c13-8-5-7(1-2-9(8)14)15-12(18)10-6-19-4-3-11(17)16-10/h1-2,5,10H,3-4,6H2,(H,15,18)(H,16,17)
InChIKeyJWMBHBHNHUPTOW-UHFFFAOYSA-N
XLogP2.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 3161809
2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 3943573
(3R)-N-(3,5-dichlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162643926
(3S)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162645569
(3R)-N-(3-fluoro-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162651908
(3R)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162656140
(3R)-N-(3-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162659228
(3R)-N-(3-chloro-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162660686
N-(4-chloro-2-fluorophenyl)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 7597950
N-(3-chlorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 666338
N'-(3-chloro-4-fluorophenyl)-N,N-diethylethanediamide
CID 2195892
N~1~-allyl-N~2~-(3-chloro-4-fluorophenyl)-N~2~-(methylsulfonyl)glycinamide
CID 2217799

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 71798046) is N-(3-chloro-4-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSCC(C(=O)Nc2ccc(F)c(Cl)c2)N1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is JWMBHBHNHUPTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2S/c13-8-5-7(1-2-9(8)14)15-12(18)10-6-19-4-3-11(17)16-10/h1-2,5,10H,3-4,6H2,(H,15,18)(H,16,17).
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 302.76 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 71798046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).