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

C20H26N4OS — CID 4069443

IUPAC2-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide
SMILESCC1CCCCN1C(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIInChI=1S/C20H26N4OS/c1-14-7-4-6-11-23(14)20(26)21-15-9-10-17-16(13-15)19(25)24-12-5-2-3-8-18(24)22-17/h9-10,13-14H,2-8,11-12H2,1H3,(H,21,26)
InChIKeyQBTODUNLTRQZEK-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.69
Rot. Bonds1

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

2-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide (PubChem CID 4069443) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name2-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide
PubChem CID4069443
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name2-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide
SMILESCC1CCCCN1C(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIInChI=1S/C20H26N4OS/c1-14-7-4-6-11-23(14)20(26)21-15-9-10-17-16(13-15)19(25)24-12-5-2-3-8-18(24)22-17/h9-10,13-14H,2-8,11-12H2,1H3,(H,21,26)
InChIKeyQBTODUNLTRQZEK-UHFFFAOYSA-N
XLogP3.69
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide?
The IUPAC name of 2-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide (CID 4069443) is 2-methyl-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 2-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide?
The canonical SMILES for 2-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide is CC1CCCCN1C(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3.
What is the InChIKey of 2-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide?
The InChIKey is QBTODUNLTRQZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-14-7-4-6-11-23(14)20(26)21-15-9-10-17-16(13-15)19(25)24-12-5-2-3-8-18(24)22-17/h9-10,13-14H,2-8,11-12H2,1H3,(H,21,26).
What are the key properties of 2-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide?
2-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide has a molecular weight of 370.52 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide is sourced from PubChem (CID 4069443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).