1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate

C23H30FN5S — CID 142563090

IUPAC1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate
SMILESC=C(S/C(C)=N/C)c1ccc2cnc(NC(=C)N3CC[C@H](N(C)C)C(F)C3)cc2c1
InChIInChI=1S/C23H30FN5S/c1-15(30-17(3)25-4)18-7-8-19-13-26-23(12-20(19)11-18)27-16(2)29-10-9-22(28(5)6)21(24)14-29/h7-8,11-13,21-22H,1-2,9-10,14H2,3-6H3,(H,26,27)/b25-17+/t21?,22-/m0/s1
InChIKeyRKXWOVBFWQXKKH-INOXJCOKSA-N
MW427.59 g/mol
LogP4.84
Rot. Bonds6

About 1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate

1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate (PubChem CID 142563090) has the molecular formula C23H30FN5S and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate.

Molecular Properties

Compound Name1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate
PubChem CID142563090
Molecular FormulaC23H30FN5S
Molecular Weight427.59 g/mol
Exact Mass427.22
IUPAC Name1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate
SMILESC=C(S/C(C)=N/C)c1ccc2cnc(NC(=C)N3CC[C@H](N(C)C)C(F)C3)cc2c1
InChIInChI=1S/C23H30FN5S/c1-15(30-17(3)25-4)18-7-8-19-13-26-23(12-20(19)11-18)27-16(2)29-10-9-22(28(5)6)21(24)14-29/h7-8,11-13,21-22H,1-2,9-10,14H2,3-6H3,(H,26,27)/b25-17+/t21?,22-/m0/s1
InChIKeyRKXWOVBFWQXKKH-INOXJCOKSA-N
XLogP4.84
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine
CID 142562972
1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate
CID 145392125
N-[1-(3,4-dimethylpiperazin-1-yl)ethenyl]-6-[(Z)-3-methyl-1-prop-1-en-2-ylsulfanylbut-1-enyl]isoquinolin-3-amine
CID 138580098
1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 142562777
1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate
CID 142562931
N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane
CID 145392832
(3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 118980630
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine
CID 166954824
N-[1-(9-methyl-1,3,4,8-tetrahydropyrido[1,2-a]pyrazin-2-yl)ethenyl]-6-[(E)-1-prop-1-en-2-ylsulfanylprop-1-enyl]isoquinolin-3-amine
CID 142563105
(3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138559085
ethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine
CID 142575245
1-[3-[[4-fluoro-1-(2-methylpropyl)piperidine-4-carbonyl]amino]isoquinolin-6-yl]ethenyl N-methylethanimidate
CID 166702198

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate?
The IUPAC name of 1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate (CID 142563090) is 1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate.
What is the SMILES notation for 1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate?
The canonical SMILES for 1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate is C=C(S/C(C)=N/C)c1ccc2cnc(NC(=C)N3CC[C@H](N(C)C)C(F)C3)cc2c1.
What is the InChIKey of 1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate?
The InChIKey is RKXWOVBFWQXKKH-INOXJCOKSA-N. The full InChI is InChI=1S/C23H30FN5S/c1-15(30-17(3)25-4)18-7-8-19-13-26-23(12-20(19)11-18)27-16(2)29-10-9-22(28(5)6)21(24)14-29/h7-8,11-13,21-22H,1-2,9-10,14H2,3-6H3,(H,26,27)/b25-17+/t21?,22-/m0/s1.
What are the key properties of 1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate?
1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate has a molecular weight of 427.59 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate is sourced from PubChem (CID 142563090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).