1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen

C21H30FN5OS — CID 142562777

IUPAC1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
SMILES[H]/N=C(\C)SC(=C)c1ccc2cnc(NC(=O)N3CCC(NCCF)CC3)cc2c1.[H][H].[H][H]
InChIInChI=1S/C21H26FN5OS.2H2/c1-14(29-15(2)23)16-3-4-17-13-25-20(12-18(17)11-16)26-21(28)27-9-5-19(6-10-27)24-8-7-22;;/h3-4,11-13,19,23-24H,1,5-10H2,2H3,(H,25,26,28);2*1H/b23-15+;;
InChIKeyUNIAIPBRAVLREP-RKIARVFCSA-N
MW419.57 g/mol
LogP4.98
Rot. Bonds6

About 1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen

1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen (PubChem CID 142562777) has the molecular formula C21H30FN5OS and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen.

Molecular Properties

Compound Name1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
PubChem CID142562777
Molecular FormulaC21H30FN5OS
Molecular Weight419.57 g/mol
Exact Mass419.22
IUPAC Name1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
SMILES[H]/N=C(\C)SC(=C)c1ccc2cnc(NC(=O)N3CCC(NCCF)CC3)cc2c1.[H][H].[H][H]
InChIInChI=1S/C21H26FN5OS.2H2/c1-14(29-15(2)23)16-3-4-17-13-25-20(12-18(17)11-16)26-21(28)27-9-5-19(6-10-27)24-8-7-22;;/h3-4,11-13,19,23-24H,1,5-10H2,2H3,(H,25,26,28);2*1H/b23-15+;;
InChIKeyUNIAIPBRAVLREP-RKIARVFCSA-N
XLogP4.98
TPSA81.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen with MolForge

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Related Compounds

1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 142563000
1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate
CID 142562931
6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine
CID 142562972
4-(2-fluoroethylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]piperidine-1-carboxamide
CID 138589977
N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine
CID 142575437
1-[3-[3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]propylamino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 145392249
4-(2-fluoroethylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]piperidine-1-carboxamide
CID 138588499
[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate
CID 166786941
4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138580180
1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate
CID 142563090
4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559228
ethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
CID 166787357

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen?
The IUPAC name of 1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen (CID 142562777) is 1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen.
What is the SMILES notation for 1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen?
The canonical SMILES for 1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen is [H]/N=C(\C)SC(=C)c1ccc2cnc(NC(=O)N3CCC(NCCF)CC3)cc2c1.[H][H].[H][H].
What is the InChIKey of 1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen?
The InChIKey is UNIAIPBRAVLREP-RKIARVFCSA-N. The full InChI is InChI=1S/C21H26FN5OS.2H2/c1-14(29-15(2)23)16-3-4-17-13-25-20(12-18(17)11-16)26-21(28)27-9-5-19(6-10-27)24-8-7-22;;/h3-4,11-13,19,23-24H,1,5-10H2,2H3,(H,25,26,28);2*1H/b23-15+;;.
What are the key properties of 1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen?
1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen has a molecular weight of 419.57 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen is sourced from PubChem (CID 142562777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).