(5Z)-2-(diazinan-1-yl)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride

C38H48Cl2F2N8O5S2 — CID 160657275

IUPAC(5Z)-2-(diazinan-1-yl)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride
SMILESCCN(CC)C1CCN(C(=O)Oc2ccc(F)cc2/C=C2/SC(N3CCCCN3)=NC2=O)CC1.Cl.Cl.O=C1N=C(N2CCCCN2)S/C1=C\c1cc(F)ccc1O
InChIInChI=1S/C24H32FN5O3S.C14H14FN3O2S.2ClH/c1-3-28(4-2)19-9-13-29(14-10-19)24(32)33-20-8-7-18(25)15-17(20)16-21-22(31)27-23(34-21)30-12-6-5-11-26-30;15-10-3-4-11(19)9(7-10)8-12-13(20)17-14(21-12)18-6-2-1-5-16-18;;/h7-8,15-16,19,26H,3-6,9-14H2,1-2H3;3-4,7-8,16,19H,1-2,5-6H2;2*1H/b21-16+;12-8-;;
InChIKeyDGNKZVCIKSGICR-YDFVOQHTSA-N
MW869.89 g/mol
LogP6.65
Rot. Bonds6

About (5Z)-2-(diazinan-1-yl)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride

(5Z)-2-(diazinan-1-yl)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride (PubChem CID 160657275) has the molecular formula C38H48Cl2F2N8O5S2 and a molecular weight of 869.89 g/mol. Its IUPAC name is (5Z)-2-(diazinan-1-yl)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Name(5Z)-2-(diazinan-1-yl)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride
PubChem CID160657275
Molecular FormulaC38H48Cl2F2N8O5S2
Molecular Weight869.89 g/mol
Exact Mass868.25
IUPAC Name(5Z)-2-(diazinan-1-yl)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride
SMILESCCN(CC)C1CCN(C(=O)Oc2ccc(F)cc2/C=C2/SC(N3CCCCN3)=NC2=O)CC1.Cl.Cl.O=C1N=C(N2CCCCN2)S/C1=C\c1cc(F)ccc1O
InChIInChI=1S/C24H32FN5O3S.C14H14FN3O2S.2ClH/c1-3-28(4-2)19-9-13-29(14-10-19)24(32)33-20-8-7-18(25)15-17(20)16-21-22(31)27-23(34-21)30-12-6-5-11-26-30;15-10-3-4-11(19)9(7-10)8-12-13(20)17-14(21-12)18-6-2-1-5-16-18;;/h7-8,15-16,19,26H,3-6,9-14H2,1-2H3;3-4,7-8,16,19H,1-2,5-6H2;2*1H/b21-16+;12-8-;;
InChIKeyDGNKZVCIKSGICR-YDFVOQHTSA-N
XLogP6.65
TPSA142.41 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.89
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-2-(diazinan-1-yl)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(diazinan-1-yl)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride?
The IUPAC name of (5Z)-2-(diazinan-1-yl)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride (CID 160657275) is (5Z)-2-(diazinan-1-yl)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride.
What is the SMILES notation for (5Z)-2-(diazinan-1-yl)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride?
The canonical SMILES for (5Z)-2-(diazinan-1-yl)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride is CCN(CC)C1CCN(C(=O)Oc2ccc(F)cc2/C=C2/SC(N3CCCCN3)=NC2=O)CC1.Cl.Cl.O=C1N=C(N2CCCCN2)S/C1=C\c1cc(F)ccc1O.
What is the InChIKey of (5Z)-2-(diazinan-1-yl)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride?
The InChIKey is DGNKZVCIKSGICR-YDFVOQHTSA-N. The full InChI is InChI=1S/C24H32FN5O3S.C14H14FN3O2S.2ClH/c1-3-28(4-2)19-9-13-29(14-10-19)24(32)33-20-8-7-18(25)15-17(20)16-21-22(31)27-23(34-21)30-12-6-5-11-26-30;15-10-3-4-11(19)9(7-10)8-12-13(20)17-14(21-12)18-6-2-1-5-16-18;;/h7-8,15-16,19,26H,3-6,9-14H2,1-2H3;3-4,7-8,16,19H,1-2,5-6H2;2*1H/b21-16+;12-8-;;.
What are the key properties of (5Z)-2-(diazinan-1-yl)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride?
(5Z)-2-(diazinan-1-yl)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride has a molecular weight of 869.89 g/mol, XLogP of 6.65, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(diazinan-1-yl)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 160657275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).