N-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide

C19H14F2N2O3S — CID 18096901

IUPACN-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
SMILESCC(C(=O)Nc1ccc(F)cc1F)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C19H14F2N2O3S/c1-11(19(24)22-15-9-8-13(20)10-14(15)21)23-16-6-2-4-12-5-3-7-17(18(12)16)27(23,25)26/h2-11H,1H3,(H,22,24)
InChIKeyGIZMDNVWYYWWIU-UHFFFAOYSA-N
MW388.40 g/mol
LogP3.65
Rot. Bonds3

About N-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide

N-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide (PubChem CID 18096901) has the molecular formula C19H14F2N2O3S and a molecular weight of 388.40 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
PubChem CID18096901
Molecular FormulaC19H14F2N2O3S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC NameN-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
SMILESCC(C(=O)Nc1ccc(F)cc1F)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C19H14F2N2O3S/c1-11(19(24)22-15-9-8-13(20)10-14(15)21)23-16-6-2-4-12-5-3-7-17(18(12)16)27(23,25)26/h2-11H,1H3,(H,22,24)
InChIKeyGIZMDNVWYYWWIU-UHFFFAOYSA-N
XLogP3.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methoxyphenyl)propanamide
CID 2962861
(2S)-N-cyclohexyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
CID 1289640
(2S)-N-[(2S)-butan-2-yl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
CID 961781
(2S)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N,N-dimethylpropanamide
CID 961990
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 7961520
(2S)-N-(2,4-difluorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 9460044
N-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803844
(2S)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444961
N-(2,4-difluorophenyl)-2-methylpentanamide
CID 2904798
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291578
(2S)-N-(2,4-difluorophenyl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propanamide
CID 9495119
N-(2,4-difluorophenyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide
CID 3757026

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide (CID 18096901) is N-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide is CC(C(=O)Nc1ccc(F)cc1F)N1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of N-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide?
The InChIKey is GIZMDNVWYYWWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O3S/c1-11(19(24)22-15-9-8-13(20)10-14(15)21)23-16-6-2-4-12-5-3-7-17(18(12)16)27(23,25)26/h2-11H,1H3,(H,22,24).
What are the key properties of N-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide?
N-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide has a molecular weight of 388.40 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide is sourced from PubChem (CID 18096901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).