(4aS,5R,7aS)-7a-[5-(2,5-difluorophenyl)-2-fluorophenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

C19H17F3N2OS — CID 57415376

IUPAC(4aS,5R,7aS)-7a-[5-(2,5-difluorophenyl)-2-fluorophenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1OC[C@]2(c3cc(-c4cc(F)ccc4F)ccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C19H17F3N2OS/c1-10-15-8-26-18(23)24-19(15,9-25-10)14-6-11(2-4-17(14)22)13-7-12(20)3-5-16(13)21/h2-7,10,15H,8-9H2,1H3,(H2,23,24)/t10-,15-,19-/m1/s1
InChIKeyMZXIMHGPQDMMCO-CYKIYJRWSA-N
MW378.42 g/mol
LogP4.06
Rot. Bonds2

About (4aS,5R,7aS)-7a-[5-(2,5-difluorophenyl)-2-fluorophenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

(4aS,5R,7aS)-7a-[5-(2,5-difluorophenyl)-2-fluorophenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 57415376) has the molecular formula C19H17F3N2OS and a molecular weight of 378.42 g/mol. Its IUPAC name is (4aS,5R,7aS)-7a-[5-(2,5-difluorophenyl)-2-fluorophenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aS,5R,7aS)-7a-[5-(2,5-difluorophenyl)-2-fluorophenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID57415376
Molecular FormulaC19H17F3N2OS
Molecular Weight378.42 g/mol
Exact Mass378.10
IUPAC Name(4aS,5R,7aS)-7a-[5-(2,5-difluorophenyl)-2-fluorophenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1OC[C@]2(c3cc(-c4cc(F)ccc4F)ccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C19H17F3N2OS/c1-10-15-8-26-18(23)24-19(15,9-25-10)14-6-11(2-4-17(14)22)13-7-12(20)3-5-16(13)21/h2-7,10,15H,8-9H2,1H3,(H2,23,24)/t10-,15-,19-/m1/s1
InChIKeyMZXIMHGPQDMMCO-CYKIYJRWSA-N
XLogP4.06
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,5R,7aS)-7a-[5-(2,5-difluorophenyl)-2-fluorophenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,7aS)-7a-[5-(2,5-difluorophenyl)-2-fluorophenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aS,5R,7aS)-7a-[5-(2,5-difluorophenyl)-2-fluorophenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 57415376) is (4aS,5R,7aS)-7a-[5-(2,5-difluorophenyl)-2-fluorophenyl]-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-[5-(2,5-difluorophenyl)-2-fluorophenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aS,5R,7aS)-7a-[5-(2,5-difluorophenyl)-2-fluorophenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is C[C@H]1OC[C@]2(c3cc(-c4cc(F)ccc4F)ccc3F)N=C(N)SC[C@H]12.
What is the InChIKey of (4aS,5R,7aS)-7a-[5-(2,5-difluorophenyl)-2-fluorophenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is MZXIMHGPQDMMCO-CYKIYJRWSA-N. The full InChI is InChI=1S/C19H17F3N2OS/c1-10-15-8-26-18(23)24-19(15,9-25-10)14-6-11(2-4-17(14)22)13-7-12(20)3-5-16(13)21/h2-7,10,15H,8-9H2,1H3,(H2,23,24)/t10-,15-,19-/m1/s1.
What are the key properties of (4aS,5R,7aS)-7a-[5-(2,5-difluorophenyl)-2-fluorophenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
(4aS,5R,7aS)-7a-[5-(2,5-difluorophenyl)-2-fluorophenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 378.42 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,7aS)-7a-[5-(2,5-difluorophenyl)-2-fluorophenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 57415376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).