3,5-dimethyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide

C21H28N4OS — CID 3280905

IUPAC3,5-dimethyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide
SMILESCC1CC(C)CN(C(=S)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)C1
InChIInChI=1S/C21H28N4OS/c1-14-10-15(2)13-24(12-14)21(27)22-16-7-8-18-17(11-16)20(26)25-9-5-3-4-6-19(25)23-18/h7-8,11,14-15H,3-6,9-10,12-13H2,1-2H3,(H,22,27)
InChIKeyCBUIAPJURMBJNZ-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.80
Rot. Bonds1

About 3,5-dimethyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide

3,5-dimethyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide (PubChem CID 3280905) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 3,5-dimethyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name3,5-dimethyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide
PubChem CID3280905
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name3,5-dimethyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide
SMILESCC1CC(C)CN(C(=S)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)C1
InChIInChI=1S/C21H28N4OS/c1-14-10-15(2)13-24(12-14)21(27)22-16-7-8-18-17(11-16)20(26)25-9-5-3-4-6-19(25)23-18/h7-8,11,14-15H,3-6,9-10,12-13H2,1-2H3,(H,22,27)
InChIKeyCBUIAPJURMBJNZ-UHFFFAOYSA-N
XLogP3.80
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide?
The IUPAC name of 3,5-dimethyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide (CID 3280905) is 3,5-dimethyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide.
What is the SMILES notation for 3,5-dimethyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide?
The canonical SMILES for 3,5-dimethyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide is CC1CC(C)CN(C(=S)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)C1.
What is the InChIKey of 3,5-dimethyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide?
The InChIKey is CBUIAPJURMBJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-14-10-15(2)13-24(12-14)21(27)22-16-7-8-18-17(11-16)20(26)25-9-5-3-4-6-19(25)23-18/h7-8,11,14-15H,3-6,9-10,12-13H2,1-2H3,(H,22,27).
What are the key properties of 3,5-dimethyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide?
3,5-dimethyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide has a molecular weight of 384.55 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide is sourced from PubChem (CID 3280905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).