N-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide

C20H19FN2O2S — CID 67477644

IUPACN-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCC1OC[C@]2(c3ccccc3F)N=C(NC(=O)c3ccccc3)SC[C@H]12
InChIInChI=1S/C20H19FN2O2S/c1-13-16-11-26-19(22-18(24)14-7-3-2-4-8-14)23-20(16,12-25-13)15-9-5-6-10-17(15)21/h2-10,13,16H,11-12H2,1H3,(H,22,23,24)/t13?,16-,20-/m1/s1
InChIKeyMRRXXRHHUDDQLJ-ZWARMNSPSA-N
MW370.45 g/mol
LogP3.59
Rot. Bonds2

About N-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide

N-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 67477644) has the molecular formula C20H19FN2O2S and a molecular weight of 370.45 g/mol. Its IUPAC name is N-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID67477644
Molecular FormulaC20H19FN2O2S
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC NameN-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCC1OC[C@]2(c3ccccc3F)N=C(NC(=O)c3ccccc3)SC[C@H]12
InChIInChI=1S/C20H19FN2O2S/c1-13-16-11-26-19(22-18(24)14-7-3-2-4-8-14)23-20(16,12-25-13)15-9-5-6-10-17(15)21/h2-10,13,16H,11-12H2,1H3,(H,22,23,24)/t13?,16-,20-/m1/s1
InChIKeyMRRXXRHHUDDQLJ-ZWARMNSPSA-N
XLogP3.59
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide (CID 67477644) is N-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide is CC1OC[C@]2(c3ccccc3F)N=C(NC(=O)c3ccccc3)SC[C@H]12.
What is the InChIKey of N-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is MRRXXRHHUDDQLJ-ZWARMNSPSA-N. The full InChI is InChI=1S/C20H19FN2O2S/c1-13-16-11-26-19(22-18(24)14-7-3-2-4-8-14)23-20(16,12-25-13)15-9-5-6-10-17(15)21/h2-10,13,16H,11-12H2,1H3,(H,22,23,24)/t13?,16-,20-/m1/s1.
What are the key properties of N-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 370.45 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 67477644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).