5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one

C19H24FN5OS2 — CID 171488975

IUPAC5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCN1C2=C(SC1c1ccc(N3CCCC3)nc1F)C(=O)N(/C(=C/S)CN)CC2
InChIInChI=1S/C19H24FN5OS2/c1-23-14-6-9-25(12(10-21)11-27)18(26)16(14)28-19(23)13-4-5-15(22-17(13)20)24-7-2-3-8-24/h4-5,11,19,27H,2-3,6-10,21H2,1H3/b12-11+
InChIKeyLHAQBRAWHGSXSF-VAWYXSNFSA-N
MW421.57 g/mol
LogP2.67
Rot. Bonds4

About 5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one

5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one (PubChem CID 171488975) has the molecular formula C19H24FN5OS2 and a molecular weight of 421.57 g/mol. Its IUPAC name is 5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one.

Molecular Properties

Compound Name5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
PubChem CID171488975
Molecular FormulaC19H24FN5OS2
Molecular Weight421.57 g/mol
Exact Mass421.14
IUPAC Name5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCN1C2=C(SC1c1ccc(N3CCCC3)nc1F)C(=O)N(/C(=C/S)CN)CC2
InChIInChI=1S/C19H24FN5OS2/c1-23-14-6-9-25(12(10-21)11-27)18(26)16(14)28-19(23)13-4-5-15(22-17(13)20)24-7-2-3-8-24/h4-5,11,19,27H,2-3,6-10,21H2,1H3/b12-11+
InChIKeyLHAQBRAWHGSXSF-VAWYXSNFSA-N
XLogP2.67
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-Butyl-2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-1,3-thiazolidin-4-one
CID 88344419
[(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 134502920
5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydro-1H-pyridin-6-one
CID 166475100
5-(3-amino-2-fluorophenyl)-1-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475103
5-(3-Amino-4-fluorophenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475193
5-(3-Amino-4-fluorophenyl)-2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475236
5-[(1E,4Z,7Z)-4-amino-5-fluorocycloocta-1,4,7-trien-1-yl]-2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475243
(2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile
CID 166475255
2-(2-Fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-5-pyridin-3-yl-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 171488983
methyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate
CID 171488993
(E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial
CID 171489000
2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-3-methyl-4-[2-(methylamino)ethyl]-2H-1,3-thiazole-5-carbaldehyde
CID 171489001

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one?
The IUPAC name of 5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one (CID 171488975) is 5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one.
What is the SMILES notation for 5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one?
The canonical SMILES for 5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one is CN1C2=C(SC1c1ccc(N3CCCC3)nc1F)C(=O)N(/C(=C/S)CN)CC2.
What is the InChIKey of 5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one?
The InChIKey is LHAQBRAWHGSXSF-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H24FN5OS2/c1-23-14-6-9-25(12(10-21)11-27)18(26)16(14)28-19(23)13-4-5-15(22-17(13)20)24-7-2-3-8-24/h4-5,11,19,27H,2-3,6-10,21H2,1H3/b12-11+.
What are the key properties of 5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one?
5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one has a molecular weight of 421.57 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one is sourced from PubChem (CID 171488975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).