(4S,6S)-4-(5-bromo-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

C16H16BrF2N3OS — CID 90253347

IUPAC(4S,6S)-4-(5-bromo-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCc1noc(C)c1[C@@H]1C[C@@](C)(c2cc(Br)c(F)cc2F)N=C(N)S1
InChIInChI=1S/C16H16BrF2N3OS/c1-7-14(8(2)23-22-7)13-6-16(3,21-15(20)24-13)9-4-10(17)12(19)5-11(9)18/h4-5,13H,6H2,1-3H3,(H2,20,21)/t13-,16-/m0/s1
InChIKeyWTQDRYLQWYXNSM-BBRMVZONSA-N
MW416.29 g/mol
LogP4.74
Rot. Bonds2

About (4S,6S)-4-(5-bromo-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

(4S,6S)-4-(5-bromo-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (PubChem CID 90253347) has the molecular formula C16H16BrF2N3OS and a molecular weight of 416.29 g/mol. Its IUPAC name is (4S,6S)-4-(5-bromo-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-(5-bromo-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
PubChem CID90253347
Molecular FormulaC16H16BrF2N3OS
Molecular Weight416.29 g/mol
Exact Mass415.02
IUPAC Name(4S,6S)-4-(5-bromo-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCc1noc(C)c1[C@@H]1C[C@@](C)(c2cc(Br)c(F)cc2F)N=C(N)S1
InChIInChI=1S/C16H16BrF2N3OS/c1-7-14(8(2)23-22-7)13-6-16(3,21-15(20)24-13)9-4-10(17)12(19)5-11(9)18/h4-5,13H,6H2,1-3H3,(H2,20,21)/t13-,16-/m0/s1
InChIKeyWTQDRYLQWYXNSM-BBRMVZONSA-N
XLogP4.74
TPSA64.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(5-bromo-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The IUPAC name of (4S,6S)-4-(5-bromo-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (CID 90253347) is (4S,6S)-4-(5-bromo-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.
What is the SMILES notation for (4S,6S)-4-(5-bromo-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The canonical SMILES for (4S,6S)-4-(5-bromo-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is Cc1noc(C)c1[C@@H]1C[C@@](C)(c2cc(Br)c(F)cc2F)N=C(N)S1.
What is the InChIKey of (4S,6S)-4-(5-bromo-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The InChIKey is WTQDRYLQWYXNSM-BBRMVZONSA-N. The full InChI is InChI=1S/C16H16BrF2N3OS/c1-7-14(8(2)23-22-7)13-6-16(3,21-15(20)24-13)9-4-10(17)12(19)5-11(9)18/h4-5,13H,6H2,1-3H3,(H2,20,21)/t13-,16-/m0/s1.
What are the key properties of (4S,6S)-4-(5-bromo-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
(4S,6S)-4-(5-bromo-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine has a molecular weight of 416.29 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(5-bromo-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is sourced from PubChem (CID 90253347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).