2-[4-fluoro-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-N-[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-methylsulfonimidoyl]acetamide

C21H32FN3O3S2 — CID 146613116

IUPAC2-[4-fluoro-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-N-[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-methylsulfonimidoyl]acetamide
SMILESCN=S(=O)(NC(=O)CC1=C(C(C)C)C=C(F)CC1C(C)C)c1ncc(C(C)(C)O)s1
InChIInChI=1S/C21H32FN3O3S2/c1-12(2)15-8-14(22)9-16(13(3)4)17(15)10-19(26)25-30(28,23-7)20-24-11-18(29-20)21(5,6)27/h8,11-13,16,27H,9-10H2,1-7H3,(H,23,25,26,28)
InChIKeyBGJRSVJGOMYYNE-UHFFFAOYSA-N
MW457.64 g/mol
LogP4.73
Rot. Bonds7

About 2-[4-fluoro-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-N-[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-methylsulfonimidoyl]acetamide

2-[4-fluoro-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-N-[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-methylsulfonimidoyl]acetamide (PubChem CID 146613116) has the molecular formula C21H32FN3O3S2 and a molecular weight of 457.64 g/mol. Its IUPAC name is 2-[4-fluoro-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-N-[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-methylsulfonimidoyl]acetamide.

Molecular Properties

Compound Name2-[4-fluoro-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-N-[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-methylsulfonimidoyl]acetamide
PubChem CID146613116
Molecular FormulaC21H32FN3O3S2
Molecular Weight457.64 g/mol
Exact Mass457.19
IUPAC Name2-[4-fluoro-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-N-[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-methylsulfonimidoyl]acetamide
SMILESCN=S(=O)(NC(=O)CC1=C(C(C)C)C=C(F)CC1C(C)C)c1ncc(C(C)(C)O)s1
InChIInChI=1S/C21H32FN3O3S2/c1-12(2)15-8-14(22)9-16(13(3)4)17(15)10-19(26)25-30(28,23-7)20-24-11-18(29-20)21(5,6)27/h8,11-13,16,27H,9-10H2,1-7H3,(H,23,25,26,28)
InChIKeyBGJRSVJGOMYYNE-UHFFFAOYSA-N
XLogP4.73
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-N-[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-methylsulfonimidoyl]acetamide?
The IUPAC name of 2-[4-fluoro-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-N-[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-methylsulfonimidoyl]acetamide (CID 146613116) is 2-[4-fluoro-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-N-[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-methylsulfonimidoyl]acetamide.
What is the SMILES notation for 2-[4-fluoro-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-N-[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-methylsulfonimidoyl]acetamide?
The canonical SMILES for 2-[4-fluoro-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-N-[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-methylsulfonimidoyl]acetamide is CN=S(=O)(NC(=O)CC1=C(C(C)C)C=C(F)CC1C(C)C)c1ncc(C(C)(C)O)s1.
What is the InChIKey of 2-[4-fluoro-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-N-[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-methylsulfonimidoyl]acetamide?
The InChIKey is BGJRSVJGOMYYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O3S2/c1-12(2)15-8-14(22)9-16(13(3)4)17(15)10-19(26)25-30(28,23-7)20-24-11-18(29-20)21(5,6)27/h8,11-13,16,27H,9-10H2,1-7H3,(H,23,25,26,28).
What are the key properties of 2-[4-fluoro-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-N-[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-methylsulfonimidoyl]acetamide?
2-[4-fluoro-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-N-[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-methylsulfonimidoyl]acetamide has a molecular weight of 457.64 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-N-[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-methylsulfonimidoyl]acetamide is sourced from PubChem (CID 146613116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).