4-[8-[4-(methylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylsulfanylazepane-2,7-dione

C21H30N4O3S — CID 174362374

IUPAC4-[8-[4-(methylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylsulfanylazepane-2,7-dione
SMILESCNC1CCN(c2cccc3c2OCCN3C2CCC(=O)NC(=O)C2SC)CC1
InChIInChI=1S/C21H30N4O3S/c1-22-14-8-10-24(11-9-14)15-4-3-5-16-19(15)28-13-12-25(16)17-6-7-18(26)23-21(27)20(17)29-2/h3-5,14,17,20,22H,6-13H2,1-2H3,(H,23,26,27)
InChIKeyQOHVREMOSSXWED-UHFFFAOYSA-N
MW418.56 g/mol
LogP1.61
Rot. Bonds4

About 4-[8-[4-(methylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylsulfanylazepane-2,7-dione

4-[8-[4-(methylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylsulfanylazepane-2,7-dione (PubChem CID 174362374) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-[8-[4-(methylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylsulfanylazepane-2,7-dione.

Molecular Properties

Compound Name4-[8-[4-(methylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylsulfanylazepane-2,7-dione
PubChem CID174362374
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name4-[8-[4-(methylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylsulfanylazepane-2,7-dione
SMILESCNC1CCN(c2cccc3c2OCCN3C2CCC(=O)NC(=O)C2SC)CC1
InChIInChI=1S/C21H30N4O3S/c1-22-14-8-10-24(11-9-14)15-4-3-5-16-19(15)28-13-12-25(16)17-6-7-18(26)23-21(27)20(17)29-2/h3-5,14,17,20,22H,6-13H2,1-2H3,(H,23,26,27)
InChIKeyQOHVREMOSSXWED-UHFFFAOYSA-N
XLogP1.61
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methylcarbamate
CID 170449913
N-[1-[4-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methyl-4-phenoxypiperidine-1-carboxamide
CID 174364890
9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82232263
3-[(1-phenylpiperidin-4-yl)amino]piperidine-2,6-dione
CID 106820358
2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-oxo-1,4-benzoxazin-8-yl]piperazin-1-yl]acetic acid
CID 177116091
1-[2-(difluoromethylsulfanyl)phenyl]-N-methylpiperidin-4-amine
CID 54927801
3-(7-fluoro-8-piperidin-4-yl-2,3-dihydro-1,4-benzoxazin-4-yl)piperidine-2,6-dione
CID 170449923
tert-butyl N-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]carbamate
CID 138467669
3-[4-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155177575
3-[3-methyl-4-[[4-(methylamino)piperidin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138696058
(3R)-3-[8-[(3S)-1-[[1-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
CID 170624469
3-[8-[(3S)-1-[[1-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
CID 170624785

Frequently Asked Questions

What is the IUPAC name of 4-[8-[4-(methylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylsulfanylazepane-2,7-dione?
The IUPAC name of 4-[8-[4-(methylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylsulfanylazepane-2,7-dione (CID 174362374) is 4-[8-[4-(methylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylsulfanylazepane-2,7-dione.
What is the SMILES notation for 4-[8-[4-(methylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylsulfanylazepane-2,7-dione?
The canonical SMILES for 4-[8-[4-(methylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylsulfanylazepane-2,7-dione is CNC1CCN(c2cccc3c2OCCN3C2CCC(=O)NC(=O)C2SC)CC1.
What is the InChIKey of 4-[8-[4-(methylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylsulfanylazepane-2,7-dione?
The InChIKey is QOHVREMOSSXWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-22-14-8-10-24(11-9-14)15-4-3-5-16-19(15)28-13-12-25(16)17-6-7-18(26)23-21(27)20(17)29-2/h3-5,14,17,20,22H,6-13H2,1-2H3,(H,23,26,27).
What are the key properties of 4-[8-[4-(methylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylsulfanylazepane-2,7-dione?
4-[8-[4-(methylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylsulfanylazepane-2,7-dione has a molecular weight of 418.56 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[4-(methylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylsulfanylazepane-2,7-dione is sourced from PubChem (CID 174362374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).