N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide

C23H31FN4O3S — CID 53199067

IUPACN-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)CN2CCCN(Cc3ccccc3F)S2(=O)=O)c(C)c1
InChIInChI=1S/C23H31FN4O3S/c1-4-26(5-2)20-11-12-22(18(3)15-20)25-23(29)17-28-14-8-13-27(32(28,30)31)16-19-9-6-7-10-21(19)24/h6-7,9-12,15H,4-5,8,13-14,16-17H2,1-3H3,(H,25,29)
InChIKeyQEZQFMFCVDBJFI-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.37
Rot. Bonds8

About N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide

N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (PubChem CID 53199067) has the molecular formula C23H31FN4O3S and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
PubChem CID53199067
Molecular FormulaC23H31FN4O3S
Molecular Weight462.59 g/mol
Exact Mass462.21
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)CN2CCCN(Cc3ccccc3F)S2(=O)=O)c(C)c1
InChIInChI=1S/C23H31FN4O3S/c1-4-26(5-2)20-11-12-22(18(3)15-20)25-23(29)17-28-14-8-13-27(32(28,30)31)16-19-9-6-7-10-21(19)24/h6-7,9-12,15H,4-5,8,13-14,16-17H2,1-3H3,(H,25,29)
InChIKeyQEZQFMFCVDBJFI-UHFFFAOYSA-N
XLogP3.37
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(diethylamino)-2-methylphenyl]-2-[(2-fluorophenyl)methylamino]acetamide
CID 108997613
N-(2-chlorophenyl)-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 46343734
2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylphenyl)acetamide
CID 53029108
N-(5-fluoro-2-methylphenyl)-2-[6-[(2-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53030284
N-[4-(diethylamino)-2-methylphenyl]-3-[(2-fluorophenyl)methylamino]propanamide
CID 109020993
N-(4-chloro-2-fluorophenyl)-2-[5-[(2-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 20921409
N-(3-chlorophenyl)-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20921499
N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 12004865
N-[4-(diethylamino)-2-methylphenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 44753800
N-[4-(diethylamino)-2-methylphenyl]-N'-(2-ethylphenyl)propanediamide
CID 108953999
2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 46341868
N-(2,5-dimethylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20921519

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (CID 53199067) is N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is CCN(CC)c1ccc(NC(=O)CN2CCCN(Cc3ccccc3F)S2(=O)=O)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The InChIKey is QEZQFMFCVDBJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3S/c1-4-26(5-2)20-11-12-22(18(3)15-20)25-23(29)17-28-14-8-13-27(32(28,30)31)16-19-9-6-7-10-21(19)24/h6-7,9-12,15H,4-5,8,13-14,16-17H2,1-3H3,(H,25,29).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide has a molecular weight of 462.59 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is sourced from PubChem (CID 53199067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).