2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone

C19H28N2O2S — CID 90569229

IUPAC2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESCc1cccc(CC(=O)N2CCCSCC2CN2CCOCC2)c1
InChIInChI=1S/C19H28N2O2S/c1-16-4-2-5-17(12-16)13-19(22)21-6-3-11-24-15-18(21)14-20-7-9-23-10-8-20/h2,4-5,12,18H,3,6-11,13-15H2,1H3
InChIKeyVXHCBYQLNLBQRE-UHFFFAOYSA-N
MW348.51 g/mol
LogP2.20
Rot. Bonds4

About 2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone

2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 90569229) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID90569229
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESCc1cccc(CC(=O)N2CCCSCC2CN2CCOCC2)c1
InChIInChI=1S/C19H28N2O2S/c1-16-4-2-5-17(12-16)13-19(22)21-6-3-11-24-15-18(21)14-20-7-9-23-10-8-20/h2,4-5,12,18H,3,6-11,13-15H2,1H3
InChIKeyVXHCBYQLNLBQRE-UHFFFAOYSA-N
XLogP2.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 97105362
2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568848
3,3-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]butan-1-one
CID 90569146
ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate
CID 97041197
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone
CID 90569209
3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 71801888
(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
CID 97105372
N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568969
2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90569144
(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041155
3-(morpholin-4-ylmethyl)-N-(naphthalen-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569330
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone (CID 90569229) is 2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone is Cc1cccc(CC(=O)N2CCCSCC2CN2CCOCC2)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is VXHCBYQLNLBQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-16-4-2-5-17(12-16)13-19(22)21-6-3-11-24-15-18(21)14-20-7-9-23-10-8-20/h2,4-5,12,18H,3,6-11,13-15H2,1H3.
What are the key properties of 2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 348.51 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 90569229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).