3-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-N,N-diethyl-4-hydroxybenzamide

C19H24N4O3S — CID 70951059

IUPAC3-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-N,N-diethyl-4-hydroxybenzamide
SMILESCCN(CC)C(=O)c1ccc(O)c(/C=C2\SC(N3CCCCN3)=NC2=O)c1
InChIInChI=1S/C19H24N4O3S/c1-3-22(4-2)18(26)13-7-8-15(24)14(11-13)12-16-17(25)21-19(27-16)23-10-6-5-9-20-23/h7-8,11-12,20,24H,3-6,9-10H2,1-2H3/b16-12-
InChIKeyQDDXKENSYHSAMI-VBKFSLOCSA-N
MW388.49 g/mol
LogP2.44
Rot. Bonds4

About 3-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-N,N-diethyl-4-hydroxybenzamide

3-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-N,N-diethyl-4-hydroxybenzamide (PubChem CID 70951059) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-N,N-diethyl-4-hydroxybenzamide.

Molecular Properties

Compound Name3-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-N,N-diethyl-4-hydroxybenzamide
PubChem CID70951059
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name3-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-N,N-diethyl-4-hydroxybenzamide
SMILESCCN(CC)C(=O)c1ccc(O)c(/C=C2\SC(N3CCCCN3)=NC2=O)c1
InChIInChI=1S/C19H24N4O3S/c1-3-22(4-2)18(26)13-7-8-15(24)14(11-13)12-16-17(25)21-19(27-16)23-10-6-5-9-20-23/h7-8,11-12,20,24H,3-6,9-10H2,1-2H3/b16-12-
InChIKeyQDDXKENSYHSAMI-VBKFSLOCSA-N
XLogP2.44
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-N,N-diethyl-4-hydroxybenzamide?
The IUPAC name of 3-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-N,N-diethyl-4-hydroxybenzamide (CID 70951059) is 3-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-N,N-diethyl-4-hydroxybenzamide.
What is the SMILES notation for 3-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-N,N-diethyl-4-hydroxybenzamide?
The canonical SMILES for 3-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-N,N-diethyl-4-hydroxybenzamide is CCN(CC)C(=O)c1ccc(O)c(/C=C2\SC(N3CCCCN3)=NC2=O)c1.
What is the InChIKey of 3-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-N,N-diethyl-4-hydroxybenzamide?
The InChIKey is QDDXKENSYHSAMI-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-3-22(4-2)18(26)13-7-8-15(24)14(11-13)12-16-17(25)21-19(27-16)23-10-6-5-9-20-23/h7-8,11-12,20,24H,3-6,9-10H2,1-2H3/b16-12-.
What are the key properties of 3-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-N,N-diethyl-4-hydroxybenzamide?
3-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-N,N-diethyl-4-hydroxybenzamide has a molecular weight of 388.49 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-N,N-diethyl-4-hydroxybenzamide is sourced from PubChem (CID 70951059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).