(4aR,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine

C18H18F2N4S — CID 50903050

IUPAC(4aR,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(-c4cncnc4)c(F)cc3F)CCCC[C@H]2CS1
InChIInChI=1S/C18H18F2N4S/c19-15-6-16(20)14(5-13(15)11-7-22-10-23-8-11)18-4-2-1-3-12(18)9-25-17(21)24-18/h5-8,10,12H,1-4,9H2,(H2,21,24)/t12-,18-/m0/s1
InChIKeyFWUCLVXFLXBANO-SGTLLEGYSA-N
MW360.43 g/mol
LogP3.87
Rot. Bonds2

About (4aR,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine

(4aR,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine (PubChem CID 50903050) has the molecular formula C18H18F2N4S and a molecular weight of 360.43 g/mol. Its IUPAC name is (4aR,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine.

Molecular Properties

Compound Name(4aR,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine
PubChem CID50903050
Molecular FormulaC18H18F2N4S
Molecular Weight360.43 g/mol
Exact Mass360.12
IUPAC Name(4aR,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(-c4cncnc4)c(F)cc3F)CCCC[C@H]2CS1
InChIInChI=1S/C18H18F2N4S/c19-15-6-16(20)14(5-13(15)11-7-22-10-23-8-11)18-4-2-1-3-12(18)9-25-17(21)24-18/h5-8,10,12H,1-4,9H2,(H2,21,24)/t12-,18-/m0/s1
InChIKeyFWUCLVXFLXBANO-SGTLLEGYSA-N
XLogP3.87
TPSA64.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 66861535
(4aS,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 58102213
(4aR,8aR)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,6,7-tetrahydro-4H-pyrano[2,3-d][1,3]thiazin-2-amine
CID 71079691
8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine
CID 67478082
(9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
CID 70259386
(4R)-4-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 98008511
(4aS,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 50903138
8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde
CID 143834764
(4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
CID 59621352
N-[3-(2-amino-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-8a-yl)-4-fluorophenyl]-6-chloropyridazine-3-carboxamide
CID 76576827
N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide
CID 87577526
8a-(5-bromo-2,4-difluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine
CID 154508638

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine?
The IUPAC name of (4aR,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine (CID 50903050) is (4aR,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine.
What is the SMILES notation for (4aR,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine?
The canonical SMILES for (4aR,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine is NC1=N[C@@]2(c3cc(-c4cncnc4)c(F)cc3F)CCCC[C@H]2CS1.
What is the InChIKey of (4aR,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine?
The InChIKey is FWUCLVXFLXBANO-SGTLLEGYSA-N. The full InChI is InChI=1S/C18H18F2N4S/c19-15-6-16(20)14(5-13(15)11-7-22-10-23-8-11)18-4-2-1-3-12(18)9-25-17(21)24-18/h5-8,10,12H,1-4,9H2,(H2,21,24)/t12-,18-/m0/s1.
What are the key properties of (4aR,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine?
(4aR,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine has a molecular weight of 360.43 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine is sourced from PubChem (CID 50903050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).