(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-chloro-1-methylpyrazole-5-carboxamide

C27H31ClF2N8OS2 — CID 161354874

IUPAC(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-chloro-1-methylpyrazole-5-carboxamide
SMILESC[C@@]1(c2cc(N)ccc2F)CCSC(N)=N1.Cn1nc(Cl)cc1C(=O)Nc1ccc(F)c([C@]2(C)CCSC(N)=N2)c1
InChIInChI=1S/C16H17ClFN5OS.C11H14FN3S/c1-16(5-6-25-15(19)21-16)10-7-9(3-4-11(10)18)20-14(24)12-8-13(17)22-23(12)2;1-11(4-5-16-10(14)15-11)8-6-7(13)2-3-9(8)12/h3-4,7-8H,5-6H2,1-2H3,(H2,19,21)(H,20,24);2-3,6H,4-5,13H2,1H3,(H2,14,15)/t16-;11-/m00/s1
InChIKeyVOKGLJITLLIQEJ-RLANMDRPSA-N
MW621.18 g/mol
LogP5.21
Rot. Bonds4

About (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-chloro-1-methylpyrazole-5-carboxamide

(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-chloro-1-methylpyrazole-5-carboxamide (PubChem CID 161354874) has the molecular formula C27H31ClF2N8OS2 and a molecular weight of 621.18 g/mol. Its IUPAC name is (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-chloro-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-chloro-1-methylpyrazole-5-carboxamide
PubChem CID161354874
Molecular FormulaC27H31ClF2N8OS2
Molecular Weight621.18 g/mol
Exact Mass620.17
IUPAC Name(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-chloro-1-methylpyrazole-5-carboxamide
SMILESC[C@@]1(c2cc(N)ccc2F)CCSC(N)=N1.Cn1nc(Cl)cc1C(=O)Nc1ccc(F)c([C@]2(C)CCSC(N)=N2)c1
InChIInChI=1S/C16H17ClFN5OS.C11H14FN3S/c1-16(5-6-25-15(19)21-16)10-7-9(3-4-11(10)18)20-14(24)12-8-13(17)22-23(12)2;1-11(4-5-16-10(14)15-11)8-6-7(13)2-3-9(8)12/h3-4,7-8H,5-6H2,1-2H3,(H2,19,21)(H,20,24);2-3,6H,4-5,13H2,1H3,(H2,14,15)/t16-;11-/m00/s1
InChIKeyVOKGLJITLLIQEJ-RLANMDRPSA-N
XLogP5.21
TPSA149.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.18
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-chloro-1-methylpyrazole-5-carboxamide with MolForge

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Related Compounds

N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-1-methyl-5-phenylpyrazole-4-carboxamide
CID 59250818
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 59374722
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 59250302
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-4-methoxythiophene-3-carboxamide
CID 59250337
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 59250391
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-1-methylindole-5-carboxamide
CID 59250901
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 59250592
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 160537999
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide
CID 59250319
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-2,1-benzoxazole-3-carboxamide
CID 59250929
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59250450
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-3-pyrazol-1-ylbenzamide
CID 59250382

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-chloro-1-methylpyrazole-5-carboxamide?
The IUPAC name of (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-chloro-1-methylpyrazole-5-carboxamide (CID 161354874) is (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-chloro-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-chloro-1-methylpyrazole-5-carboxamide?
The canonical SMILES for (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-chloro-1-methylpyrazole-5-carboxamide is C[C@@]1(c2cc(N)ccc2F)CCSC(N)=N1.Cn1nc(Cl)cc1C(=O)Nc1ccc(F)c([C@]2(C)CCSC(N)=N2)c1.
What is the InChIKey of (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-chloro-1-methylpyrazole-5-carboxamide?
The InChIKey is VOKGLJITLLIQEJ-RLANMDRPSA-N. The full InChI is InChI=1S/C16H17ClFN5OS.C11H14FN3S/c1-16(5-6-25-15(19)21-16)10-7-9(3-4-11(10)18)20-14(24)12-8-13(17)22-23(12)2;1-11(4-5-16-10(14)15-11)8-6-7(13)2-3-9(8)12/h3-4,7-8H,5-6H2,1-2H3,(H2,19,21)(H,20,24);2-3,6H,4-5,13H2,1H3,(H2,14,15)/t16-;11-/m00/s1.
What are the key properties of (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-chloro-1-methylpyrazole-5-carboxamide?
(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-chloro-1-methylpyrazole-5-carboxamide has a molecular weight of 621.18 g/mol, XLogP of 5.21, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-chloro-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 161354874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).