14-(methylsulfanylamino)-5-(2-morpholin-4-ylethylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

C21H24N4O2S — CID 143383530

IUPAC14-(methylsulfanylamino)-5-(2-morpholin-4-ylethylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESCSNc1ccc2ccc3ncc(NCCN4CCOCC4)cc3c(=O)c2c1
InChIInChI=1S/C21H24N4O2S/c1-28-24-16-4-2-15-3-5-20-19(21(26)18(15)12-16)13-17(14-23-20)22-6-7-25-8-10-27-11-9-25/h2-5,12-14,22,24H,6-11H2,1H3
InChIKeyGQXPMHDYKDGFJQ-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.18
Rot. Bonds6

About 14-(methylsulfanylamino)-5-(2-morpholin-4-ylethylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

14-(methylsulfanylamino)-5-(2-morpholin-4-ylethylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (PubChem CID 143383530) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 14-(methylsulfanylamino)-5-(2-morpholin-4-ylethylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.

Molecular Properties

Compound Name14-(methylsulfanylamino)-5-(2-morpholin-4-ylethylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
PubChem CID143383530
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name14-(methylsulfanylamino)-5-(2-morpholin-4-ylethylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESCSNc1ccc2ccc3ncc(NCCN4CCOCC4)cc3c(=O)c2c1
InChIInChI=1S/C21H24N4O2S/c1-28-24-16-4-2-15-3-5-20-19(21(26)18(15)12-16)13-17(14-23-20)22-6-7-25-8-10-27-11-9-25/h2-5,12-14,22,24H,6-11H2,1H3
InChIKeyGQXPMHDYKDGFJQ-UHFFFAOYSA-N
XLogP3.18
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 14-(methylsulfanylamino)-5-(2-morpholin-4-ylethylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-6-(2-morpholin-4-ylethylamino)-3H-quinazolin-4-one
CID 137308278
3-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 67411090
4-(cycloheptylamino)-6-(2-morpholin-4-ylethylamino)quinoline-3-carbonitrile
CID 69259832
3-N-methyl-5-N-(2-morpholin-4-ylethyl)pyridine-3,5-diamine
CID 104532718
2-ethyl-N-(2-morpholin-4-ylethyl)-3H-benzimidazol-5-amine
CID 96680191
1-[4-[5-(2-morpholin-4-ylethylamino)pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109185781
1-methyl-N-(2-morpholin-4-ylethyl)quinolin-1-ium-7-amine
CID 46189572
[5-(2-morpholin-4-ylethylamino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181785
N-(2,4-difluorophenyl)-5-(2-morpholin-4-ylethylamino)pyridine-2-carboxamide
CID 109185897
3-chloro-4-methyl-N-(2-morpholin-4-ylethyl)aniline
CID 28568493
3-fluoro-4-methyl-N-(2-morpholin-4-ylethyl)aniline
CID 28583324
N-(2-morpholin-4-ylethyl)-1H-indol-6-amine
CID 69376753

Frequently Asked Questions

What is the IUPAC name of 14-(methylsulfanylamino)-5-(2-morpholin-4-ylethylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The IUPAC name of 14-(methylsulfanylamino)-5-(2-morpholin-4-ylethylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (CID 143383530) is 14-(methylsulfanylamino)-5-(2-morpholin-4-ylethylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.
What is the SMILES notation for 14-(methylsulfanylamino)-5-(2-morpholin-4-ylethylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The canonical SMILES for 14-(methylsulfanylamino)-5-(2-morpholin-4-ylethylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is CSNc1ccc2ccc3ncc(NCCN4CCOCC4)cc3c(=O)c2c1.
What is the InChIKey of 14-(methylsulfanylamino)-5-(2-morpholin-4-ylethylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The InChIKey is GQXPMHDYKDGFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-28-24-16-4-2-15-3-5-20-19(21(26)18(15)12-16)13-17(14-23-20)22-6-7-25-8-10-27-11-9-25/h2-5,12-14,22,24H,6-11H2,1H3.
What are the key properties of 14-(methylsulfanylamino)-5-(2-morpholin-4-ylethylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
14-(methylsulfanylamino)-5-(2-morpholin-4-ylethylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one has a molecular weight of 396.52 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(methylsulfanylamino)-5-(2-morpholin-4-ylethylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is sourced from PubChem (CID 143383530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).