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

C24H30FN5O3S — CID 69014525

IUPAC[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
SMILESO=C1N=C(N2CCCCN2)SC1=Cc1ccc(F)cc1OC(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C24H30FN5O3S/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
InChIKeyHDLFQZSIXXKFFF-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.46
Rot. Bonds3

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

[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate (PubChem CID 69014525) has the molecular formula C24H30FN5O3S and a molecular weight of 487.60 g/mol. Its IUPAC name is [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
PubChem CID69014525
Molecular FormulaC24H30FN5O3S
Molecular Weight487.60 g/mol
Exact Mass487.21
IUPAC Name[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
SMILESO=C1N=C(N2CCCCN2)SC1=Cc1ccc(F)cc1OC(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C24H30FN5O3S/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
InChIKeyHDLFQZSIXXKFFF-UHFFFAOYSA-N
XLogP3.46
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.46
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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Related Compounds

[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
[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 3-(dimethylamino)pyrrolidine-1-carboxylate
CID 74945246
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane
CID 143842418
[5-fluoro-2-[(Z)-[2-(3-hydroxydiazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] pyrrolidine-1-carboxylate
CID 89160609
[2-[(Z)-[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride
CID 87654855
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (2S)-2-amino-4-methylpentanoate;dihydrochloride
CID 69014570
[2-[[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3R)-3-(diethylamino)pyrrolidine-1-carboxylate
CID 90801923
2-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl]morpholine-4-carboxylic acid;dihydrochloride
CID 69010867
(5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methyl 3,4,5-triacetyloxy-6-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenoxy]oxane-2-carboxylate
CID 159323471
[5-fluoro-2-[(2-piperazin-1-yl-4-sulfanylidene-1,3-thiazol-5-ylidene)methyl]phenyl] 4-(diethylamino)piperidine-1-carboxylate
CID 91569461
[2-[(5Z)-5-[[2-[4-(diethylamino)piperidine-1-carbonyl]oxy-5-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]diazinan-1-yl]phosphonic acid
CID 89160519
[2-[(E)-[2-(4-aminobutylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 143842453

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate (CID 69014525) is [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate is O=C1N=C(N2CCCCN2)SC1=Cc1ccc(F)cc1OC(=O)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The InChIKey is HDLFQZSIXXKFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O3S/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.
What are the key properties of [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 69014525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).