[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(diethylamino)propyl]-N-methylcarbamate

C23H32FN5O3S — CID 74944772

IUPAC[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(diethylamino)propyl]-N-methylcarbamate
SMILESCCN(CC)CCCN(C)C(=O)Oc1ccc(F)cc1C=C1SC(N2CCCCN2)=NC1=O
InChIInChI=1S/C23H32FN5O3S/c1-4-28(5-2)13-8-12-27(3)23(31)32-19-10-9-18(24)15-17(19)16-20-21(30)26-22(33-20)29-14-7-6-11-25-29/h9-10,15-16,25H,4-8,11-14H2,1-3H3
InChIKeyDFUJGXLEEPFBRX-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.56
Rot. Bonds8

About [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(diethylamino)propyl]-N-methylcarbamate

[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(diethylamino)propyl]-N-methylcarbamate (PubChem CID 74944772) has the molecular formula C23H32FN5O3S and a molecular weight of 477.61 g/mol. Its IUPAC name is [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(diethylamino)propyl]-N-methylcarbamate.

Molecular Properties

Compound Name[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(diethylamino)propyl]-N-methylcarbamate
PubChem CID74944772
Molecular FormulaC23H32FN5O3S
Molecular Weight477.61 g/mol
Exact Mass477.22
IUPAC Name[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(diethylamino)propyl]-N-methylcarbamate
SMILESCCN(CC)CCCN(C)C(=O)Oc1ccc(F)cc1C=C1SC(N2CCCCN2)=NC1=O
InChIInChI=1S/C23H32FN5O3S/c1-4-28(5-2)13-8-12-27(3)23(31)32-19-10-9-18(24)15-17(19)16-20-21(30)26-22(33-20)29-14-7-6-11-25-29/h9-10,15-16,25H,4-8,11-14H2,1-3H3
InChIKeyDFUJGXLEEPFBRX-UHFFFAOYSA-N
XLogP3.56
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.56
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-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(diethylamino)propyl]-N-methylcarbamate?
The IUPAC name of [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(diethylamino)propyl]-N-methylcarbamate (CID 74944772) is [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(diethylamino)propyl]-N-methylcarbamate.
What is the SMILES notation for [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(diethylamino)propyl]-N-methylcarbamate?
The canonical SMILES for [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(diethylamino)propyl]-N-methylcarbamate is CCN(CC)CCCN(C)C(=O)Oc1ccc(F)cc1C=C1SC(N2CCCCN2)=NC1=O.
What is the InChIKey of [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(diethylamino)propyl]-N-methylcarbamate?
The InChIKey is DFUJGXLEEPFBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O3S/c1-4-28(5-2)13-8-12-27(3)23(31)32-19-10-9-18(24)15-17(19)16-20-21(30)26-22(33-20)29-14-7-6-11-25-29/h9-10,15-16,25H,4-8,11-14H2,1-3H3.
What are the key properties of [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(diethylamino)propyl]-N-methylcarbamate?
[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(diethylamino)propyl]-N-methylcarbamate has a molecular weight of 477.61 g/mol, XLogP of 3.56, 8 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]-4-fluorophenyl] N-[3-(diethylamino)propyl]-N-methylcarbamate is sourced from PubChem (CID 74944772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).