(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide

C16H22F2N4OS — CID 126487995

IUPAC(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide
SMILESC[C@@H]1[C@@](C)(C(=O)N(C)C)SC(N)=N[C@]1(C)c1cc(N)cc(F)c1F
InChIInChI=1S/C16H22F2N4OS/c1-8-15(2,10-6-9(19)7-11(17)12(10)18)21-14(20)24-16(8,3)13(23)22(4)5/h6-8H,19H2,1-5H3,(H2,20,21)/t8-,15-,16-/m0/s1
InChIKeyCDRALQCZLAWNOX-FOJFLGBKSA-N
MW356.44 g/mol
LogP2.31
Rot. Bonds2

About (4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide

(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide (PubChem CID 126487995) has the molecular formula C16H22F2N4OS and a molecular weight of 356.44 g/mol. Its IUPAC name is (4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide.

Molecular Properties

Compound Name(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide
PubChem CID126487995
Molecular FormulaC16H22F2N4OS
Molecular Weight356.44 g/mol
Exact Mass356.15
IUPAC Name(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide
SMILESC[C@@H]1[C@@](C)(C(=O)N(C)C)SC(N)=N[C@]1(C)c1cc(N)cc(F)c1F
InChIInChI=1S/C16H22F2N4OS/c1-8-15(2,10-6-9(19)7-11(17)12(10)18)21-14(20)24-16(8,3)13(23)22(4)5/h6-8H,19H2,1-5H3,(H2,20,21)/t8-,15-,16-/m0/s1
InChIKeyCDRALQCZLAWNOX-FOJFLGBKSA-N
XLogP2.31
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide?
The IUPAC name of (4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide (CID 126487995) is (4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide.
What is the SMILES notation for (4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide?
The canonical SMILES for (4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide is C[C@@H]1[C@@](C)(C(=O)N(C)C)SC(N)=N[C@]1(C)c1cc(N)cc(F)c1F.
What is the InChIKey of (4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide?
The InChIKey is CDRALQCZLAWNOX-FOJFLGBKSA-N. The full InChI is InChI=1S/C16H22F2N4OS/c1-8-15(2,10-6-9(19)7-11(17)12(10)18)21-14(20)24-16(8,3)13(23)22(4)5/h6-8H,19H2,1-5H3,(H2,20,21)/t8-,15-,16-/m0/s1.
What are the key properties of (4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide?
(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide has a molecular weight of 356.44 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide is sourced from PubChem (CID 126487995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).