2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide

C22H28FN3O3S — CID 93060223

IUPAC2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CN1CCCN(Cc2cccc(F)c2)S1(=O)=O
InChIInChI=1S/C22H28FN3O3S/c1-18(11-12-19-7-3-2-4-8-19)24-22(27)17-26-14-6-13-25(30(26,28)29)16-20-9-5-10-21(23)15-20/h2-5,7-10,15,18H,6,11-14,16-17H2,1H3,(H,24,27)/t18-/m0/s1
InChIKeyIOEQGOUIDLOKMJ-SFHVURJKSA-N
MW433.55 g/mol
LogP2.72
Rot. Bonds8

About 2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide

2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 93060223) has the molecular formula C22H28FN3O3S and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
PubChem CID93060223
Molecular FormulaC22H28FN3O3S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Name2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CN1CCCN(Cc2cccc(F)c2)S1(=O)=O
InChIInChI=1S/C22H28FN3O3S/c1-18(11-12-19-7-3-2-4-8-19)24-22(27)17-26-14-6-13-25(30(26,28)29)16-20-9-5-10-21(23)15-20/h2-5,7-10,15,18H,6,11-14,16-17H2,1H3,(H,24,27)/t18-/m0/s1
InChIKeyIOEQGOUIDLOKMJ-SFHVURJKSA-N
XLogP2.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 20952527
2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 20952508
2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 92708826
2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 46341868
N-(3,5-dimethylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53199093
N-(5-fluoro-2-methylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53030297
N-(2,4-difluorophenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20952637
N-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53199094
2-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
CID 46279743
2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-phenylpropyl)acetamide
CID 20952468
N-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53029107
N-(2-fluorophenyl)-2-[6-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 46341936

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 93060223) is 2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is C[C@@H](CCc1ccccc1)NC(=O)CN1CCCN(Cc2cccc(F)c2)S1(=O)=O.
What is the InChIKey of 2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The InChIKey is IOEQGOUIDLOKMJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28FN3O3S/c1-18(11-12-19-7-3-2-4-8-19)24-22(27)17-26-14-6-13-25(30(26,28)29)16-20-9-5-10-21(23)15-20/h2-5,7-10,15,18H,6,11-14,16-17H2,1H3,(H,24,27)/t18-/m0/s1.
What are the key properties of 2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 433.55 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 93060223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).