N-[2-(cyclohexen-1-yl)ethyl]-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide

C24H23N5O2S — CID 50762098

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide
SMILESO=C(NCCC1=CCCCC1)c1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1
InChIInChI=1S/C24H23N5O2S/c30-21(25-14-13-16-7-2-1-3-8-16)17-9-6-10-18(15-17)26-23-28-29-22(31)19-11-4-5-12-20(19)27-24(29)32-23/h4-7,9-12,15H,1-3,8,13-14H2,(H,25,30)(H,26,28)
InChIKeyNNYREUMVQYDXDX-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.67
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide

N-[2-(cyclohexen-1-yl)ethyl]-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide (PubChem CID 50762098) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide
PubChem CID50762098
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide
SMILESO=C(NCCC1=CCCCC1)c1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1
InChIInChI=1S/C24H23N5O2S/c30-21(25-14-13-16-7-2-1-3-8-16)17-9-6-10-18(15-17)26-23-28-29-22(31)19-11-4-5-12-20(19)27-24(29)32-23/h4-7,9-12,15H,1-3,8,13-14H2,(H,25,30)(H,26,28)
InChIKeyNNYREUMVQYDXDX-UHFFFAOYSA-N
XLogP4.67
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylcyclohexyl)-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide
CID 46507398
N-[2-(cyclohexen-1-yl)ethyl]-3-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide
CID 20914356
N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide
CID 46322394
N-[2-(cyclohexen-1-yl)ethyl]-3-phenacylsulfanylbenzamide
CID 84557098
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109052433
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109052462
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenylpyridine-2,4-dicarboxamide
CID 109081989
2-N-[2-(cyclohexen-1-yl)ethyl]-6-N-phenylpyridine-2,6-dicarboxamide
CID 109095600
N-[2-(cyclohexen-1-yl)ethyl]-4-methylfuro[3,2-c]quinoline-2-carboxamide
CID 20868521
2-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 53366362
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide
CID 909201
N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327198

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide (CID 50762098) is N-[2-(cyclohexen-1-yl)ethyl]-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide is O=C(NCCC1=CCCCC1)c1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide?
The InChIKey is NNYREUMVQYDXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c30-21(25-14-13-16-7-2-1-3-8-16)17-9-6-10-18(15-17)26-23-28-29-22(31)19-11-4-5-12-20(19)27-24(29)32-23/h4-7,9-12,15H,1-3,8,13-14H2,(H,25,30)(H,26,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide has a molecular weight of 445.55 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide is sourced from PubChem (CID 50762098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).