2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(4-bromothiophen-2-yl)ethanone

C16H16BrN3OS2 — CID 147661090

IUPAC2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(4-bromothiophen-2-yl)ethanone
SMILESC[C@@]1(c2cncc(CC(=O)c3cc(Br)cs3)c2)CCSC(N)=N1
InChIInChI=1S/C16H16BrN3OS2/c1-16(2-3-22-15(18)20-16)11-4-10(7-19-8-11)5-13(21)14-6-12(17)9-23-14/h4,6-9H,2-3,5H2,1H3,(H2,18,20)/t16-/m0/s1
InChIKeyGLJICZYADIUHJZ-INIZCTEOSA-N
MW410.36 g/mol
LogP4.00
Rot. Bonds4

About 2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(4-bromothiophen-2-yl)ethanone

2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(4-bromothiophen-2-yl)ethanone (PubChem CID 147661090) has the molecular formula C16H16BrN3OS2 and a molecular weight of 410.36 g/mol. Its IUPAC name is 2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(4-bromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(4-bromothiophen-2-yl)ethanone
PubChem CID147661090
Molecular FormulaC16H16BrN3OS2
Molecular Weight410.36 g/mol
Exact Mass408.99
IUPAC Name2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(4-bromothiophen-2-yl)ethanone
SMILESC[C@@]1(c2cncc(CC(=O)c3cc(Br)cs3)c2)CCSC(N)=N1
InChIInChI=1S/C16H16BrN3OS2/c1-16(2-3-22-15(18)20-16)11-4-10(7-19-8-11)5-13(21)14-6-12(17)9-23-14/h4,6-9H,2-3,5H2,1H3,(H2,18,20)/t16-/m0/s1
InChIKeyGLJICZYADIUHJZ-INIZCTEOSA-N
XLogP4.00
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(5-methylthiophen-2-yl)ethanone
CID 158893296
2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 158260346
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-methylthiophen-2-yl)ethanone
CID 159756762
2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-bromophenyl]-1-(2,5-dimethylfuran-3-yl)ethanone;hydrochloride
CID 169426296
1-[5-(4-aminobutyl)pyrazin-2-yl]-2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]ethanone
CID 160999318
2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-(5-pentylpyrazin-2-yl)ethanone
CID 147418935
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 161160531
4-methyl-4-[3-(nitrosomethyl)phenyl]-5,6-dihydro-1,3-thiazin-2-amine
CID 90721389
N-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-3-methylthiophene-2-carboxamide
CID 59250348
2-[4-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-2-pyridinyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 159765448
2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-methoxyphenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58067066
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-pent-3-ynoxypyrazin-2-yl)ethanone
CID 159565432

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(4-bromothiophen-2-yl)ethanone?
The IUPAC name of 2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(4-bromothiophen-2-yl)ethanone (CID 147661090) is 2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(4-bromothiophen-2-yl)ethanone.
What is the SMILES notation for 2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(4-bromothiophen-2-yl)ethanone?
The canonical SMILES for 2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(4-bromothiophen-2-yl)ethanone is C[C@@]1(c2cncc(CC(=O)c3cc(Br)cs3)c2)CCSC(N)=N1.
What is the InChIKey of 2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(4-bromothiophen-2-yl)ethanone?
The InChIKey is GLJICZYADIUHJZ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16BrN3OS2/c1-16(2-3-22-15(18)20-16)11-4-10(7-19-8-11)5-13(21)14-6-12(17)9-23-14/h4,6-9H,2-3,5H2,1H3,(H2,18,20)/t16-/m0/s1.
What are the key properties of 2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(4-bromothiophen-2-yl)ethanone?
2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(4-bromothiophen-2-yl)ethanone has a molecular weight of 410.36 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(4-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 147661090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).