(E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one

C23H27N5OS — CID 132778709

IUPAC(E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCCC(c2cc3ccccc3c(Nc3nccs3)n2)C1
InChIInChI=1S/C23H27N5OS/c1-27(2)12-6-10-21(29)28-13-5-8-18(16-28)20-15-17-7-3-4-9-19(17)22(25-20)26-23-24-11-14-30-23/h3-4,6-7,9-11,14-15,18H,5,8,12-13,16H2,1-2H3,(H,24,25,26)/b10-6+
InChIKeyLVAAAEPTMGVQNX-UXBLZVDNSA-N
MW421.57 g/mol
LogP4.26
Rot. Bonds6

About (E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one (PubChem CID 132778709) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one
PubChem CID132778709
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name(E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCCC(c2cc3ccccc3c(Nc3nccs3)n2)C1
InChIInChI=1S/C23H27N5OS/c1-27(2)12-6-10-21(29)28-13-5-8-18(16-28)20-15-17-7-3-4-9-19(17)22(25-20)26-23-24-11-14-30-23/h3-4,6-7,9-11,14-15,18H,5,8,12-13,16H2,1-2H3,(H,24,25,26)/b10-6+
InChIKeyLVAAAEPTMGVQNX-UXBLZVDNSA-N
XLogP4.26
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 132770986
4-(dimethylamino)-1-[4-[[6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]but-2-en-1-one
CID 171147417
(E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one
CID 132765628
(E)-1-[3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 132765889
1-[3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110095428
1-[3-[5-(1,3-thiazol-2-ylamino)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 110256203
3-methyl-1-[(3S)-3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one
CID 125000494
(E)-4-(dimethylamino)-1-[3-[[5-(pyridin-2-ylamino)pyrazin-2-yl]methyl]piperidin-1-yl]but-2-en-1-one
CID 132777960
2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 95812944
2-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 92637041
5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide
CID 118114889
2-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 110253812

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one (CID 132778709) is (E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCCC(c2cc3ccccc3c(Nc3nccs3)n2)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one?
The InChIKey is LVAAAEPTMGVQNX-UXBLZVDNSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-27(2)12-6-10-21(29)28-13-5-8-18(16-28)20-15-17-7-3-4-9-19(17)22(25-20)26-23-24-11-14-30-23/h3-4,6-7,9-11,14-15,18H,5,8,12-13,16H2,1-2H3,(H,24,25,26)/b10-6+.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 421.57 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 132778709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).