1-[2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetyl]cyclopropane-1-carbonitrile

C19H21F2N3O3S — CID 146802556

IUPAC1-[2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetyl]cyclopropane-1-carbonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2cc(CC(=O)C3(C#N)CC3)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C19H21F2N3O3S/c1-17(2)16(23)24-18(3,10-28(17,26)27)12-6-11(7-13(20)15(12)21)8-14(25)19(9-22)4-5-19/h6-7H,4-5,8,10H2,1-3H3,(H2,23,24)/t18-/m0/s1
InChIKeyRYEXKENSFHAKHQ-SFHVURJKSA-N
MW409.46 g/mol
LogP2.16
Rot. Bonds4

About 1-[2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetyl]cyclopropane-1-carbonitrile

1-[2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetyl]cyclopropane-1-carbonitrile (PubChem CID 146802556) has the molecular formula C19H21F2N3O3S and a molecular weight of 409.46 g/mol. Its IUPAC name is 1-[2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetyl]cyclopropane-1-carbonitrile
PubChem CID146802556
Molecular FormulaC19H21F2N3O3S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name1-[2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetyl]cyclopropane-1-carbonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2cc(CC(=O)C3(C#N)CC3)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C19H21F2N3O3S/c1-17(2)16(23)24-18(3,10-28(17,26)27)12-6-11(7-13(20)15(12)21)8-14(25)19(9-22)4-5-19/h6-7H,4-5,8,10H2,1-3H3,(H2,23,24)/t18-/m0/s1
InChIKeyRYEXKENSFHAKHQ-SFHVURJKSA-N
XLogP2.16
TPSA113.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 159584596
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-methyloxetan-3-yl)ethanone
CID 149347021
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2,2-difluoropropanamide
CID 89094951
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2,2-difluorocyclobutane-1-carboxamide
CID 89094952
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(1,2-oxazol-5-yl)ethanone
CID 159205333
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone
CID 158281345
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone
CID 147397001
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide
CID 123325978
1-amino-N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropane-1-carboxamide
CID 89095160
(3R)-3-[2-fluoro-5-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 160863328
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-chloro-3-ethylpyridine-2-carboxamide
CID 123632880
3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide
CID 86715899

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetyl]cyclopropane-1-carbonitrile (CID 146802556) is 1-[2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetyl]cyclopropane-1-carbonitrile is CC1(C)C(N)=N[C@](C)(c2cc(CC(=O)C3(C#N)CC3)cc(F)c2F)CS1(=O)=O.
What is the InChIKey of 1-[2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetyl]cyclopropane-1-carbonitrile?
The InChIKey is RYEXKENSFHAKHQ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21F2N3O3S/c1-17(2)16(23)24-18(3,10-28(17,26)27)12-6-11(7-13(20)15(12)21)8-14(25)19(9-22)4-5-19/h6-7H,4-5,8,10H2,1-3H3,(H2,23,24)/t18-/m0/s1.
What are the key properties of 1-[2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetyl]cyclopropane-1-carbonitrile?
1-[2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetyl]cyclopropane-1-carbonitrile has a molecular weight of 409.46 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 146802556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).