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

C17H19N3OS2 — CID 158893296

IUPAC2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)Cc2cncc([C@]3(C)CCSC(N)=N3)c2)s1
InChIInChI=1S/C17H19N3OS2/c1-11-3-4-15(23-11)14(21)8-12-7-13(10-19-9-12)17(2)5-6-22-16(18)20-17/h3-4,7,9-10H,5-6,8H2,1-2H3,(H2,18,20)/t17-/m0/s1
InChIKeyJEMXCGZLMJSFEI-KRWDZBQOSA-N
MW345.49 g/mol
LogP3.54
Rot. Bonds4

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

2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(5-methylthiophen-2-yl)ethanone (PubChem CID 158893296) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(5-methylthiophen-2-yl)ethanone
PubChem CID158893296
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)Cc2cncc([C@]3(C)CCSC(N)=N3)c2)s1
InChIInChI=1S/C17H19N3OS2/c1-11-3-4-15(23-11)14(21)8-12-7-13(10-19-9-12)17(2)5-6-22-16(18)20-17/h3-4,7,9-10H,5-6,8H2,1-2H3,(H2,18,20)/t17-/m0/s1
InChIKeyJEMXCGZLMJSFEI-KRWDZBQOSA-N
XLogP3.54
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(5-methylthiophen-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-(5-methylthiophen-2-yl)ethanone (CID 158893296) is 2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(5-methylthiophen-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-(5-methylthiophen-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-(5-methylthiophen-2-yl)ethanone is Cc1ccc(C(=O)Cc2cncc([C@]3(C)CCSC(N)=N3)c2)s1.
What is the InChIKey of 2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(5-methylthiophen-2-yl)ethanone?
The InChIKey is JEMXCGZLMJSFEI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-11-3-4-15(23-11)14(21)8-12-7-13(10-19-9-12)17(2)5-6-22-16(18)20-17/h3-4,7,9-10H,5-6,8H2,1-2H3,(H2,18,20)/t17-/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-(5-methylthiophen-2-yl)ethanone?
2-[5-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-3-pyridinyl]-1-(5-methylthiophen-2-yl)ethanone has a molecular weight of 345.49 g/mol, XLogP of 3.54, 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-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 158893296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).