(4aS,5R,7aS)-7a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

C16H17FN4OS — CID 57415493

IUPAC(4aS,5R,7aS)-7a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1OC[C@]2(c3cc(-c4ccn[nH]4)ccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C16H17FN4OS/c1-9-12-7-23-15(18)20-16(12,8-22-9)11-6-10(2-3-13(11)17)14-4-5-19-21-14/h2-6,9,12H,7-8H2,1H3,(H2,18,20)(H,19,21)/t9-,12-,16-/m1/s1
InChIKeyHSXJXVWCOAHLOC-VYROHLMNSA-N
MW332.40 g/mol
LogP2.51
Rot. Bonds2

About (4aS,5R,7aS)-7a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

(4aS,5R,7aS)-7a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 57415493) has the molecular formula C16H17FN4OS and a molecular weight of 332.40 g/mol. Its IUPAC name is (4aS,5R,7aS)-7a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aS,5R,7aS)-7a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID57415493
Molecular FormulaC16H17FN4OS
Molecular Weight332.40 g/mol
Exact Mass332.11
IUPAC Name(4aS,5R,7aS)-7a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1OC[C@]2(c3cc(-c4ccn[nH]4)ccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C16H17FN4OS/c1-9-12-7-23-15(18)20-16(12,8-22-9)11-6-10(2-3-13(11)17)14-4-5-19-21-14/h2-6,9,12H,7-8H2,1H3,(H2,18,20)(H,19,21)/t9-,12-,16-/m1/s1
InChIKeyHSXJXVWCOAHLOC-VYROHLMNSA-N
XLogP2.51
TPSA76.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4ar,6r,8as)-8a-(2,4-Difluorophenyl)-6-(1h-Pyrazol-4-Yl)-4,4a,5,6,8,8a-Hexahydropyrano[3,4-D][1,3]thiazin-2-Amine
CID 91757962
(4aS,5R,7aS)-7a-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 57415496
(4aS,5R,7aS)-7a-(2-fluoro-5-pyridazin-3-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 57415613
tert-butyl N-[(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 58405978
(4aR,6R,8aS)-8a-[2-fluoro-5-(5-methyl-1H-pyrazol-3-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 58406042
(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 58406078
[(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67217121
(4aS,5R,7aS)-7a-(2-fluoro-5-pyridazin-3-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine
CID 68296197
[(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid
CID 68586153
8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 143968453
N-fluoro-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 143968458
N-fluoro-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;methoxymethane
CID 143968457

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,7aS)-7a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aS,5R,7aS)-7a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 57415493) is (4aS,5R,7aS)-7a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aS,5R,7aS)-7a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aS,5R,7aS)-7a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is C[C@H]1OC[C@]2(c3cc(-c4ccn[nH]4)ccc3F)N=C(N)SC[C@H]12.
What is the InChIKey of (4aS,5R,7aS)-7a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is HSXJXVWCOAHLOC-VYROHLMNSA-N. The full InChI is InChI=1S/C16H17FN4OS/c1-9-12-7-23-15(18)20-16(12,8-22-9)11-6-10(2-3-13(11)17)14-4-5-19-21-14/h2-6,9,12H,7-8H2,1H3,(H2,18,20)(H,19,21)/t9-,12-,16-/m1/s1.
What are the key properties of (4aS,5R,7aS)-7a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
(4aS,5R,7aS)-7a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 332.40 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,7aS)-7a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 57415493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).