(4S)-3-(isoquinoline-1-carbonyl)-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide

C18H21N3O2S — CID 95282188

IUPAC(4S)-3-(isoquinoline-1-carbonyl)-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide
SMILESCC(C)N(C)C(=O)[C@H]1CSCN1C(=O)c1nccc2ccccc12
InChIInChI=1S/C18H21N3O2S/c1-12(2)20(3)17(22)15-10-24-11-21(15)18(23)16-14-7-5-4-6-13(14)8-9-19-16/h4-9,12,15H,10-11H2,1-3H3/t15-/m1/s1
InChIKeyWQSFZWDRQJQMFC-OAHLLOKOSA-N
MW343.45 g/mol
LogP2.62
Rot. Bonds3

About (4S)-3-(isoquinoline-1-carbonyl)-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide

(4S)-3-(isoquinoline-1-carbonyl)-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide (PubChem CID 95282188) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (4S)-3-(isoquinoline-1-carbonyl)-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-(isoquinoline-1-carbonyl)-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide
PubChem CID95282188
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(4S)-3-(isoquinoline-1-carbonyl)-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide
SMILESCC(C)N(C)C(=O)[C@H]1CSCN1C(=O)c1nccc2ccccc12
InChIInChI=1S/C18H21N3O2S/c1-12(2)20(3)17(22)15-10-24-11-21(15)18(23)16-14-7-5-4-6-13(14)8-9-19-16/h4-9,12,15H,10-11H2,1-3H3/t15-/m1/s1
InChIKeyWQSFZWDRQJQMFC-OAHLLOKOSA-N
XLogP2.62
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-3-(isoquinoline-1-carbonyl)-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide with MolForge

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Related Compounds

1-(4-Benzoylpiperazin-1-yl)-2-(3-isoquinolyl)ethane-1,2-dione
CID 5280260
{1-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-1H-pyrrol-2-yl}(phenyl)methanone
CID 16193606
2-[2-(2-methylbenzoyl)-1H-pyrrol-1-yl]-1-piperidino-1-ethanone
CID 20889313
3,4-dihydro-1H-isoquinolin-2-yl-(1-methylpyrrol-2-yl)methanone
CID 24817907
US20230312550, Example 195
CID 164532891
N-(2-phenylethyl)isoquinoline-1-carboxamide
CID 5221438
Isoquinolin-1-yl-[4-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 44267718
Isoquinoline-1-carboxylic acid [1-(1-ethylaminooxalyl-propylcarbamoyl)-3-methyl-butyl]-amide
CID 44353497
[(3R,4R)-4-amino-1-(isoquinoline-3-carbonyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone
CID 44443298
N,7-dimethyl-5-(4-methylphenyl)-8-oxo-N-[(1R)-1-phenylethyl]-1,7-naphthyridine-6-carboxamide
CID 49799942
[(2R)-1-[(2R)-4-methylsulfanyl-2-(quinoline-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid
CID 71655331
N-(3-aminopropyl)isoquinoline-3-carboxamide
CID 5279580

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(isoquinoline-1-carbonyl)-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-3-(isoquinoline-1-carbonyl)-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide (CID 95282188) is (4S)-3-(isoquinoline-1-carbonyl)-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-(isoquinoline-1-carbonyl)-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-(isoquinoline-1-carbonyl)-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide is CC(C)N(C)C(=O)[C@H]1CSCN1C(=O)c1nccc2ccccc12.
What is the InChIKey of (4S)-3-(isoquinoline-1-carbonyl)-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide?
The InChIKey is WQSFZWDRQJQMFC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12(2)20(3)17(22)15-10-24-11-21(15)18(23)16-14-7-5-4-6-13(14)8-9-19-16/h4-9,12,15H,10-11H2,1-3H3/t15-/m1/s1.
What are the key properties of (4S)-3-(isoquinoline-1-carbonyl)-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide?
(4S)-3-(isoquinoline-1-carbonyl)-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(isoquinoline-1-carbonyl)-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 95282188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).