2-[2-(dimethylamino)ethyl]-4,10-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepine-5-thione

C18H23N3OS — CID 21271458

IUPAC2-[2-(dimethylamino)ethyl]-4,10-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepine-5-thione
SMILESCc1ccc2ccc3c(c2n1)OC(CCN(C)C)CN(C)C3=S
InChIInChI=1S/C18H23N3OS/c1-12-5-6-13-7-8-15-17(16(13)19-12)22-14(9-10-20(2)3)11-21(4)18(15)23/h5-8,14H,9-11H2,1-4H3
InChIKeyTUBMZLCXLDGMEO-UHFFFAOYSA-N
MW329.47 g/mol
LogP2.86
Rot. Bonds3

About 2-[2-(dimethylamino)ethyl]-4,10-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepine-5-thione

2-[2-(dimethylamino)ethyl]-4,10-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepine-5-thione (PubChem CID 21271458) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-4,10-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepine-5-thione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-4,10-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepine-5-thione
PubChem CID21271458
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name2-[2-(dimethylamino)ethyl]-4,10-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepine-5-thione
SMILESCc1ccc2ccc3c(c2n1)OC(CCN(C)C)CN(C)C3=S
InChIInChI=1S/C18H23N3OS/c1-12-5-6-13-7-8-15-17(16(13)19-12)22-14(9-10-20(2)3)11-21(4)18(15)23/h5-8,14H,9-11H2,1-4H3
InChIKeyTUBMZLCXLDGMEO-UHFFFAOYSA-N
XLogP2.86
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(Benzyloxy)-2-methylquinoline
CID 737473
2H-Pyrido[3,3-benzoxazine, 3-cyclohexyl-3,4-dihydro-
CID 291306
2H-Pyrido[3,3-benzoxazine, 3,4-dihydro-3-(2-phenylethyl)-
CID 291307
3-Cycloheptyl-2,4-dihydropyrido[3,2-h][1,3]benzoxazine
CID 135353952
3-(Cyclohexylmethyl)-2,4-dihydropyrido[3,2-h][1,3]benzoxazine
CID 135353973
3-acridin-4-yloxy-N,N-bis(2-chloroethyl)propan-1-amine
CID 11697307
N,N-diethyl-2-[8-methoxy-2-(4-propoxyphenyl)quinolin-4-yl]oxyethanamine
CID 145960310
3-Cyclooctyl-2,4-dihydropyrido[3,2-h][1,3]benzoxazine
CID 168276327
3-[2-(Cyclohexen-1-yl)ethyl]-2,4-dihydropyrido[3,2-h][1,3]benzoxazine
CID 168276333
3-(4-Methylcyclohexyl)-2,4-dihydropyrido[3,2-h][1,3]benzoxazine
CID 168283720
8-(Pentyloxy)quinoline
CID 461358
N,N-dimethyl-2-[2-(4-methylphenyl)quinolin-4-yl]oxyethanamine
CID 10859756

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-4,10-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepine-5-thione?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-4,10-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepine-5-thione (CID 21271458) is 2-[2-(dimethylamino)ethyl]-4,10-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepine-5-thione.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-4,10-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepine-5-thione?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-4,10-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepine-5-thione is Cc1ccc2ccc3c(c2n1)OC(CCN(C)C)CN(C)C3=S.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-4,10-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepine-5-thione?
The InChIKey is TUBMZLCXLDGMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-12-5-6-13-7-8-15-17(16(13)19-12)22-14(9-10-20(2)3)11-21(4)18(15)23/h5-8,14H,9-11H2,1-4H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-4,10-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepine-5-thione?
2-[2-(dimethylamino)ethyl]-4,10-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepine-5-thione has a molecular weight of 329.47 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-4,10-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepine-5-thione is sourced from PubChem (CID 21271458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).