2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone

C18H28N4O2S — CID 146554277

IUPAC2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone
SMILESCSNCCN1CCN(C(=O)CN2CCOc3ccc(C)cc32)CC1
InChIInChI=1S/C18H28N4O2S/c1-15-3-4-17-16(13-15)22(11-12-24-17)14-18(23)21-9-7-20(8-10-21)6-5-19-25-2/h3-4,13,19H,5-12,14H2,1-2H3
InChIKeyYXBNTHIKHUECTK-UHFFFAOYSA-N
MW364.52 g/mol
LogP1.21
Rot. Bonds6

About 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone

2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone (PubChem CID 146554277) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone
PubChem CID146554277
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone
SMILESCSNCCN1CCN(C(=O)CN2CCOc3ccc(C)cc32)CC1
InChIInChI=1S/C18H28N4O2S/c1-15-3-4-17-16(13-15)22(11-12-24-17)14-18(23)21-9-7-20(8-10-21)6-5-19-25-2/h3-4,13,19H,5-12,14H2,1-2H3
InChIKeyYXBNTHIKHUECTK-UHFFFAOYSA-N
XLogP1.21
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 118234205
3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride
CID 159392979
methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate
CID 118225615
2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523
6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one
CID 39068899
2-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 118225627
1-[2-(7-methyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 75399691
2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
CID 82096917
2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 82096930
6-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-3H-1,4-benzoxazin-2-one
CID 39068926
N-ethyl-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
CID 82096952
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512957

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone (CID 146554277) is 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone is CSNCCN1CCN(C(=O)CN2CCOc3ccc(C)cc32)CC1.
What is the InChIKey of 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone?
The InChIKey is YXBNTHIKHUECTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-15-3-4-17-16(13-15)22(11-12-24-17)14-18(23)21-9-7-20(8-10-21)6-5-19-25-2/h3-4,13,19H,5-12,14H2,1-2H3.
What are the key properties of 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone?
2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone has a molecular weight of 364.52 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 146554277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).