1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one

C20H20N4OS — CID 132770986

IUPAC1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(c2cc3ccccc3c(Nc3nccs3)n2)C1
InChIInChI=1S/C20H20N4OS/c1-2-18(25)24-10-5-7-15(13-24)17-12-14-6-3-4-8-16(14)19(22-17)23-20-21-9-11-26-20/h2-4,6,8-9,11-12,15H,1,5,7,10,13H2,(H,21,22,23)
InChIKeyCKCOERLRNGCQBN-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.33
Rot. Bonds4

About 1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 132770986) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID132770986
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(c2cc3ccccc3c(Nc3nccs3)n2)C1
InChIInChI=1S/C20H20N4OS/c1-2-18(25)24-10-5-7-15(13-24)17-12-14-6-3-4-8-16(14)19(22-17)23-20-21-9-11-26-20/h2-4,6,8-9,11-12,15H,1,5,7,10,13H2,(H,21,22,23)
InChIKeyCKCOERLRNGCQBN-UHFFFAOYSA-N
XLogP4.33
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-4-(dimethylamino)-1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]but-2-en-1-one
CID 132778709
1-[3-[[4-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 156562910
1-[3-[5-(1,3-thiazol-2-ylamino)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 110256203
1-[3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110095428
cyclohexyl-[3-[2-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 155985160
2-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 92637041
N-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 172888723
(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-[(3R)-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470533
1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470505
1-[(3R)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470526
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 1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 132770986) is 1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(c2cc3ccccc3c(Nc3nccs3)n2)C1.
What is the InChIKey of 1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is CKCOERLRNGCQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-2-18(25)24-10-5-7-15(13-24)17-12-14-6-3-4-8-16(14)19(22-17)23-20-21-9-11-26-20/h2-4,6,8-9,11-12,15H,1,5,7,10,13H2,(H,21,22,23).
What are the key properties of 1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 364.47 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 132770986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).