2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-cyclopenta-1,3-dien-1-yl-2-pyridinyl)ethanone

C23H20FN3OS — CID 58377057

IUPAC2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-cyclopenta-1,3-dien-1-yl-2-pyridinyl)ethanone
SMILESC[C@@]1(c2cc(CC(=O)c3ccc(C4=CC=CC4)cn3)ccc2F)C=CSC(N)=N1
InChIInChI=1S/C23H20FN3OS/c1-23(10-11-29-22(25)27-23)18-12-15(6-8-19(18)24)13-21(28)20-9-7-17(14-26-20)16-4-2-3-5-16/h2-4,6-12,14H,5,13H2,1H3,(H2,25,27)/t23-/m0/s1
InChIKeyAOIIQUJPSCBKHJ-QHCPKHFHSA-N
MW405.50 g/mol
LogP4.78
Rot. Bonds5

About 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-cyclopenta-1,3-dien-1-yl-2-pyridinyl)ethanone

2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-cyclopenta-1,3-dien-1-yl-2-pyridinyl)ethanone (PubChem CID 58377057) has the molecular formula C23H20FN3OS and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-cyclopenta-1,3-dien-1-yl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-cyclopenta-1,3-dien-1-yl-2-pyridinyl)ethanone
PubChem CID58377057
Molecular FormulaC23H20FN3OS
Molecular Weight405.50 g/mol
Exact Mass405.13
IUPAC Name2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-cyclopenta-1,3-dien-1-yl-2-pyridinyl)ethanone
SMILESC[C@@]1(c2cc(CC(=O)c3ccc(C4=CC=CC4)cn3)ccc2F)C=CSC(N)=N1
InChIInChI=1S/C23H20FN3OS/c1-23(10-11-29-22(25)27-23)18-12-15(6-8-19(18)24)13-21(28)20-9-7-17(14-26-20)16-4-2-3-5-16/h2-4,6-12,14H,5,13H2,1H3,(H2,25,27)/t23-/m0/s1
InChIKeyAOIIQUJPSCBKHJ-QHCPKHFHSA-N
XLogP4.78
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-cyclopenta-1,3-dien-1-yl-2-pyridinyl)ethanone with MolForge

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Related Compounds

2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3H-pyrrol-2-ylmethoxy)pyrazin-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 123191197
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158152074
2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 147832641
N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[methyl(methylsulfinyl)amino]pyrazine-2-carboxamide
CID 143909777
2-[3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58304283
2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58189454
2-[3-[(5S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 153119064
(4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide
CID 160607226
N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[methyl(methylsulfonyl)amino]pyrazine-2-carboxamide
CID 53242163
2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158456964
2-[3-[(8R)-6-amino-8-methyl-5-thia-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 158190731
2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
CID 153200847

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-cyclopenta-1,3-dien-1-yl-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-cyclopenta-1,3-dien-1-yl-2-pyridinyl)ethanone (CID 58377057) is 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-cyclopenta-1,3-dien-1-yl-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-cyclopenta-1,3-dien-1-yl-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-cyclopenta-1,3-dien-1-yl-2-pyridinyl)ethanone is C[C@@]1(c2cc(CC(=O)c3ccc(C4=CC=CC4)cn3)ccc2F)C=CSC(N)=N1.
What is the InChIKey of 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-cyclopenta-1,3-dien-1-yl-2-pyridinyl)ethanone?
The InChIKey is AOIIQUJPSCBKHJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20FN3OS/c1-23(10-11-29-22(25)27-23)18-12-15(6-8-19(18)24)13-21(28)20-9-7-17(14-26-20)16-4-2-3-5-16/h2-4,6-12,14H,5,13H2,1H3,(H2,25,27)/t23-/m0/s1.
What are the key properties of 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-cyclopenta-1,3-dien-1-yl-2-pyridinyl)ethanone?
2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-cyclopenta-1,3-dien-1-yl-2-pyridinyl)ethanone has a molecular weight of 405.50 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-cyclopenta-1,3-dien-1-yl-2-pyridinyl)ethanone is sourced from PubChem (CID 58377057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).