1-[1-[(2R)-2-fluoropropyl]piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone

C22H24FN3OS — CID 159875093

IUPAC1-[1-[(2R)-2-fluoropropyl]piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
SMILESC[C@@H](F)CN1CCC(C(=O)Cc2cc3cc(-c4cncs4)ccc3cn2)CC1
InChIInChI=1S/C22H24FN3OS/c1-15(23)13-26-6-4-16(5-7-26)21(27)10-20-9-19-8-17(22-12-24-14-28-22)2-3-18(19)11-25-20/h2-3,8-9,11-12,14-16H,4-7,10,13H2,1H3/t15-/m1/s1
InChIKeyNSUMTWYYNIJIJJ-OAHLLOKOSA-N
MW397.52 g/mol
LogP4.54
Rot. Bonds6

About 1-[1-[(2R)-2-fluoropropyl]piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone

1-[1-[(2R)-2-fluoropropyl]piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone (PubChem CID 159875093) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[1-[(2R)-2-fluoropropyl]piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2R)-2-fluoropropyl]piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
PubChem CID159875093
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name1-[1-[(2R)-2-fluoropropyl]piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
SMILESC[C@@H](F)CN1CCC(C(=O)Cc2cc3cc(-c4cncs4)ccc3cn2)CC1
InChIInChI=1S/C22H24FN3OS/c1-15(23)13-26-6-4-16(5-7-26)21(27)10-20-9-19-8-17(22-12-24-14-28-22)2-3-18(19)11-25-20/h2-3,8-9,11-12,14-16H,4-7,10,13H2,1H3/t15-/m1/s1
InChIKeyNSUMTWYYNIJIJJ-OAHLLOKOSA-N
XLogP4.54
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-[(2R)-2-fluoropropyl]piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

ALP-POS-c3a96089-1
CID 156906886
2-[5-(3-Fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11166285
2-[5-(3-Fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11166286
2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11177087
2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11292543
2-[5-(3-Fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11316345
2-[5-(3-fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11361614
2-[5-(3-Fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one
CID 11604377
7,7-Dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6,8-dihydroquinolin-5-one
CID 11612676
6,6-Dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-7,8-dihydroquinolin-5-one
CID 11619935
2-[5-(3-Fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one
CID 11711646
2-[5-(3-Fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one
CID 11718918

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-2-fluoropropyl]piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[1-[(2R)-2-fluoropropyl]piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone (CID 159875093) is 1-[1-[(2R)-2-fluoropropyl]piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(2R)-2-fluoropropyl]piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[1-[(2R)-2-fluoropropyl]piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone is C[C@@H](F)CN1CCC(C(=O)Cc2cc3cc(-c4cncs4)ccc3cn2)CC1.
What is the InChIKey of 1-[1-[(2R)-2-fluoropropyl]piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
The InChIKey is NSUMTWYYNIJIJJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-15(23)13-26-6-4-16(5-7-26)21(27)10-20-9-19-8-17(22-12-24-14-28-22)2-3-18(19)11-25-20/h2-3,8-9,11-12,14-16H,4-7,10,13H2,1H3/t15-/m1/s1.
What are the key properties of 1-[1-[(2R)-2-fluoropropyl]piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone?
1-[1-[(2R)-2-fluoropropyl]piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone has a molecular weight of 397.52 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-2-fluoropropyl]piperidin-4-yl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 159875093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).