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

C21H22FN5OS — CID 166475193

IUPAC5-(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
SMILESNc1cc(N2CCC3=C(SC(c4ccc(N5CCCC5)nc4)N3)C2=O)ccc1F
InChIInChI=1S/C21H22FN5OS/c22-15-5-4-14(11-16(15)23)27-10-7-17-19(21(27)28)29-20(25-17)13-3-6-18(24-12-13)26-8-1-2-9-26/h3-6,11-12,20,25H,1-2,7-10,23H2
InChIKeyQTVIUNODGXSVBV-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.39
Rot. Bonds3

About 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

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 (PubChem CID 166475193) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID166475193
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name5-(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
SMILESNc1cc(N2CCC3=C(SC(c4ccc(N5CCCC5)nc4)N3)C2=O)ccc1F
InChIInChI=1S/C21H22FN5OS/c22-15-5-4-14(11-16(15)23)27-10-7-17-19(21(27)28)29-20(25-17)13-3-6-18(24-12-13)26-8-1-2-9-26/h3-6,11-12,20,25H,1-2,7-10,23H2
InChIKeyQTVIUNODGXSVBV-UHFFFAOYSA-N
XLogP3.39
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-((4-Oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(5-phenylpyridin-2-yl)acetamide
CID 71601111
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide
CID 71601251
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide
CID 71601252
2-[(1-Ethyl-2-oxo-1,2-dihydroquinolin-4-YL)sulfanyl]-N-(5-methylpyridin-2-YL)acetamide
CID 16187882
US10800792, Example 698
CID 155921465
N-(3-fluoro-4-methylphenyl)-2-((4-(pyrrolidin-1-yl)pyrimidin-2-yl)thio)acetamide
CID 49663275
2-((4-fluorophenyl)thio)-N-(1-(5-(trifluoromethyl)pyridin-2-yl)pyrrolidin-3-yl)acetamide
CID 76148936
N-[(S)-1-[5-(trifluoromethyl)-2-pyridyl]-3-pyrrolidinyl](cyclopentylthio)acetamide
CID 99874819
3-(2,4-Difluorophenyl)-1-{[2-(thiomorpholin-4-YL)pyridin-4-YL]methyl}urea
CID 50830237
N-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-[[5-(4-pyrrolidin-1-yl-6,7-dihydroquinazolin-6-yl)-2,3-dihydrothiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 178255158
2-[(1-Methyl-2-oxo-1,2-dihydroquinolin-4-YL)sulfanyl]-N-(5-methylpyridin-2-YL)acetamide
CID 6622073
7-methyl-3-oxo-5-phenyl-N-pyridin-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 139215154

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1cc(N2CCC3=C(SC(c4ccc(N5CCCC5)nc4)N3)C2=O)ccc1F.
What is the InChIKey of 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?
The InChIKey is QTVIUNODGXSVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5OS/c22-15-5-4-14(11-16(15)23)27-10-7-17-19(21(27)28)29-20(25-17)13-3-6-18(24-12-13)26-8-1-2-9-26/h3-6,11-12,20,25H,1-2,7-10,23H2.
What are the key properties of 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?
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 has a molecular weight of 411.51 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166475193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).