5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[2-[(3S)-3-fluoropiperidin-1-yl]pyrimidin-5-yl]-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one

C19H22FN7OS — CID 166475265

IUPAC5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[2-[(3S)-3-fluoropiperidin-1-yl]pyrimidin-5-yl]-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESC/N=C/C(=C\N)N1CCc2nc(-c3cnc(N4CCC[C@H](F)C4)nc3)sc2C1=O
InChIInChI=1S/C19H22FN7OS/c1-22-10-14(7-21)27-6-4-15-16(18(27)28)29-17(25-15)12-8-23-19(24-9-12)26-5-2-3-13(20)11-26/h7-10,13H,2-6,11,21H2,1H3/b14-7+,22-10+/t13-/m0/s1
InChIKeyYTFGHCFRWWGYOR-WDIAPENISA-N
MW415.50 g/mol
LogP2.04
Rot. Bonds4

About 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[2-[(3S)-3-fluoropiperidin-1-yl]pyrimidin-5-yl]-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one

5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[2-[(3S)-3-fluoropiperidin-1-yl]pyrimidin-5-yl]-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (PubChem CID 166475265) has the molecular formula C19H22FN7OS and a molecular weight of 415.50 g/mol. Its IUPAC name is 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[2-[(3S)-3-fluoropiperidin-1-yl]pyrimidin-5-yl]-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one.

Molecular Properties

Compound Name5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[2-[(3S)-3-fluoropiperidin-1-yl]pyrimidin-5-yl]-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
PubChem CID166475265
Molecular FormulaC19H22FN7OS
Molecular Weight415.50 g/mol
Exact Mass415.16
IUPAC Name5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[2-[(3S)-3-fluoropiperidin-1-yl]pyrimidin-5-yl]-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESC/N=C/C(=C\N)N1CCc2nc(-c3cnc(N4CCC[C@H](F)C4)nc3)sc2C1=O
InChIInChI=1S/C19H22FN7OS/c1-22-10-14(7-21)27-6-4-15-16(18(27)28)29-17(25-15)12-8-23-19(24-9-12)26-5-2-3-13(20)11-26/h7-10,13H,2-6,11,21H2,1H3/b14-7+,22-10+/t13-/m0/s1
InChIKeyYTFGHCFRWWGYOR-WDIAPENISA-N
XLogP2.04
TPSA100.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[2-[(3S)-3-fluoropiperidin-1-yl]pyrimidin-5-yl]-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
The IUPAC name of 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[2-[(3S)-3-fluoropiperidin-1-yl]pyrimidin-5-yl]-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one (CID 166475265) is 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[2-[(3S)-3-fluoropiperidin-1-yl]pyrimidin-5-yl]-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one.
What is the SMILES notation for 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[2-[(3S)-3-fluoropiperidin-1-yl]pyrimidin-5-yl]-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
The canonical SMILES for 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[2-[(3S)-3-fluoropiperidin-1-yl]pyrimidin-5-yl]-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one is C/N=C/C(=C\N)N1CCc2nc(-c3cnc(N4CCC[C@H](F)C4)nc3)sc2C1=O.
What is the InChIKey of 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[2-[(3S)-3-fluoropiperidin-1-yl]pyrimidin-5-yl]-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
The InChIKey is YTFGHCFRWWGYOR-WDIAPENISA-N. The full InChI is InChI=1S/C19H22FN7OS/c1-22-10-14(7-21)27-6-4-15-16(18(27)28)29-17(25-15)12-8-23-19(24-9-12)26-5-2-3-13(20)11-26/h7-10,13H,2-6,11,21H2,1H3/b14-7+,22-10+/t13-/m0/s1.
What are the key properties of 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[2-[(3S)-3-fluoropiperidin-1-yl]pyrimidin-5-yl]-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one?
5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[2-[(3S)-3-fluoropiperidin-1-yl]pyrimidin-5-yl]-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one has a molecular weight of 415.50 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-[2-[(3S)-3-fluoropiperidin-1-yl]pyrimidin-5-yl]-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one is sourced from PubChem (CID 166475265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).