[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone

C17H24N2O2S — CID 90631434

IUPAC[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone
SMILESCc1ccccc1C1CCN(C(=O)N2CCOCC2)CCS1
InChIInChI=1S/C17H24N2O2S/c1-14-4-2-3-5-15(14)16-6-7-18(10-13-22-16)17(20)19-8-11-21-12-9-19/h2-5,16H,6-13H2,1H3
InChIKeyIGQXXYYJPPECDE-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.93
Rot. Bonds1

About [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone

[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone (PubChem CID 90631434) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone
PubChem CID90631434
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone
SMILESCc1ccccc1C1CCN(C(=O)N2CCOCC2)CCS1
InChIInChI=1S/C17H24N2O2S/c1-14-4-2-3-5-15(14)16-6-7-18(10-13-22-16)17(20)19-8-11-21-12-9-19/h2-5,16H,6-13H2,1H3
InChIKeyIGQXXYYJPPECDE-UHFFFAOYSA-N
XLogP2.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]morpholine-4-carboxamide
CID 71855699
(4-Methylpiperazin-1-yl)(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 73169037
[(S)-7-(o-chlorophenyl)-1,4-thiazepan-4-yl]morpholinomethanone
CID 99878701
4-ethyl-1-{[(S)-7-(o-tolyl)-1,4-thiazepan-4-yl]carbonyl}-2,3-piperazinedione
CID 100037557
{3-[(Isopropylsulphanyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl}(morpholin-4-yl)methanone
CID 68792101
{3-[(Ethylsulphanyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl}(morpholin-4-yl)methanone
CID 68793611
1-[2-[(2-Fluorophenyl)methylsulfanyl]ethyl]-3-(4-morpholin-4-ylbutyl)urea
CID 86993911
7-(2-fluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide
CID 90630383
(7-(2-Fluorophenyl)-1,4-thiazepan-4-yl)(morpholino)methanone
CID 90630394
7-(2,5-difluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide
CID 90631921
(7-(2,5-Difluorophenyl)-1,4-thiazepan-4-yl)(morpholino)methanone
CID 90631931
[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone
CID 100039350

Frequently Asked Questions

What is the IUPAC name of [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone (CID 90631434) is [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone is Cc1ccccc1C1CCN(C(=O)N2CCOCC2)CCS1.
What is the InChIKey of [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone?
The InChIKey is IGQXXYYJPPECDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-14-4-2-3-5-15(14)16-6-7-18(10-13-22-16)17(20)19-8-11-21-12-9-19/h2-5,16H,6-13H2,1H3.
What are the key properties of [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone?
[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone has a molecular weight of 320.46 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 90631434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).