[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate;dihydrochloride

C24H32Cl2FN5O3S — CID 69014520

IUPAC[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate;dihydrochloride
SMILESCl.Cl.O=C1N=C(N2CCCCN2)S/C1=C/c1ccc(F)cc1OC(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C24H30FN5O3S.2ClH/c25-18-6-5-17(15-21-22(31)27-23(34-21)30-12-2-1-9-26-30)20(16-18)33-24(32)29-13-7-19(8-14-29)28-10-3-4-11-28;;/h5-6,15-16,19,26H,1-4,7-14H2;2*1H/b21-15+;;
InChIKeyKLEOMKOOPQHOMA-SMHPQPFFSA-N
MW560.52 g/mol
LogP4.30
Rot. Bonds3

About [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate;dihydrochloride

[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate;dihydrochloride (PubChem CID 69014520) has the molecular formula C24H32Cl2FN5O3S and a molecular weight of 560.52 g/mol. Its IUPAC name is [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Name[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate;dihydrochloride
PubChem CID69014520
Molecular FormulaC24H32Cl2FN5O3S
Molecular Weight560.52 g/mol
Exact Mass559.16
IUPAC Name[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate;dihydrochloride
SMILESCl.Cl.O=C1N=C(N2CCCCN2)S/C1=C/c1ccc(F)cc1OC(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C24H30FN5O3S.2ClH/c25-18-6-5-17(15-21-22(31)27-23(34-21)30-12-2-1-9-26-30)20(16-18)33-24(32)29-13-7-19(8-14-29)28-10-3-4-11-28;;/h5-6,15-16,19,26H,1-4,7-14H2;2*1H/b21-15+;;
InChIKeyKLEOMKOOPQHOMA-SMHPQPFFSA-N
XLogP4.30
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate;dihydrochloride?
The IUPAC name of [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate;dihydrochloride (CID 69014520) is [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate;dihydrochloride.
What is the SMILES notation for [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate;dihydrochloride?
The canonical SMILES for [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate;dihydrochloride is Cl.Cl.O=C1N=C(N2CCCCN2)S/C1=C/c1ccc(F)cc1OC(=O)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate;dihydrochloride?
The InChIKey is KLEOMKOOPQHOMA-SMHPQPFFSA-N. The full InChI is InChI=1S/C24H30FN5O3S.2ClH/c25-18-6-5-17(15-21-22(31)27-23(34-21)30-12-2-1-9-26-30)20(16-18)33-24(32)29-13-7-19(8-14-29)28-10-3-4-11-28;;/h5-6,15-16,19,26H,1-4,7-14H2;2*1H/b21-15+;;.
What are the key properties of [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate;dihydrochloride?
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate;dihydrochloride has a molecular weight of 560.52 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 69014520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).