1-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone

C21H32N2O2S2 — CID 97105362

IUPAC1-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCCSC[C@H]2CN2CCOCC2)cc1
InChIInChI=1S/C21H32N2O2S2/c1-17(2)27-20-6-4-18(5-7-20)14-21(24)23-8-3-13-26-16-19(23)15-22-9-11-25-12-10-22/h4-7,17,19H,3,8-16H2,1-2H3/t19-/m1/s1
InChIKeyWLFYSNDLIZPGNQ-LJQANCHMSA-N
MW408.63 g/mol
LogP3.40
Rot. Bonds6

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

1-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 97105362) has the molecular formula C21H32N2O2S2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 1-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID97105362
Molecular FormulaC21H32N2O2S2
Molecular Weight408.63 g/mol
Exact Mass408.19
IUPAC Name1-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCCSC[C@H]2CN2CCOCC2)cc1
InChIInChI=1S/C21H32N2O2S2/c1-17(2)27-20-6-4-18(5-7-20)14-21(24)23-8-3-13-26-16-19(23)15-22-9-11-25-12-10-22/h4-7,17,19H,3,8-16H2,1-2H3/t19-/m1/s1
InChIKeyWLFYSNDLIZPGNQ-LJQANCHMSA-N
XLogP3.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.63
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone with MolForge

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Related Compounds

2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90569229
2-(4-methylsulfanylphenyl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 70755072
2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90569164
3,3-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]butan-1-one
CID 90569146
2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90569144
(3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 97105385
(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041155
3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one
CID 90569112
ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate
CID 97041197
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
(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041203

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (CID 97105362) is 1-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is CC(C)Sc1ccc(CC(=O)N2CCCSC[C@H]2CN2CCOCC2)cc1.
What is the InChIKey of 1-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is WLFYSNDLIZPGNQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H32N2O2S2/c1-17(2)27-20-6-4-18(5-7-20)14-21(24)23-8-3-13-26-16-19(23)15-22-9-11-25-12-10-22/h4-7,17,19H,3,8-16H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
1-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 408.63 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 97105362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).