[4-(methoxymethyl)phenyl]-[(1S,7S)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone

C15H21NO3S — CID 100636286

IUPAC[4-(methoxymethyl)phenyl]-[(1S,7S)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
SMILESCOCc1ccc(C(=O)N2CC[C@H](C)[S@@](=O)CC2)cc1
InChIInChI=1S/C15H21NO3S/c1-12-7-8-16(9-10-20(12)18)15(17)14-5-3-13(4-6-14)11-19-2/h3-6,12H,7-11H2,1-2H3/t12-,20-/m0/s1
InChIKeyBEOVZBJIDCMTIQ-YUNKPMOVSA-N
MW295.40 g/mol
LogP1.82
Rot. Bonds3

About [4-(methoxymethyl)phenyl]-[(1S,7S)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone

[4-(methoxymethyl)phenyl]-[(1S,7S)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone (PubChem CID 100636286) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is [4-(methoxymethyl)phenyl]-[(1S,7S)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name[4-(methoxymethyl)phenyl]-[(1S,7S)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
PubChem CID100636286
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name[4-(methoxymethyl)phenyl]-[(1S,7S)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
SMILESCOCc1ccc(C(=O)N2CC[C@H](C)[S@@](=O)CC2)cc1
InChIInChI=1S/C15H21NO3S/c1-12-7-8-16(9-10-20(12)18)15(17)14-5-3-13(4-6-14)11-19-2/h3-6,12H,7-11H2,1-2H3/t12-,20-/m0/s1
InChIKeyBEOVZBJIDCMTIQ-YUNKPMOVSA-N
XLogP1.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
CID 134029877
[4-(methoxymethyl)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546036
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 79029485
[4-(methoxymethyl)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546035
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 124611915
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 115746439
[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 124590225
ethyl 4-[4-(methoxymethyl)benzoyl]piperazine-1-carboxylate
CID 9173331
N-cyclopropyl-4-(methoxymethyl)-N-[1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]benzamide
CID 71912388
(2R,5S)-5-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]oxolane-2-carboxylic acid
CID 167846485
1-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 36561721
N-cyclopropyl-2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]propanamide
CID 51299638

Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)phenyl]-[(1S,7S)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
The IUPAC name of [4-(methoxymethyl)phenyl]-[(1S,7S)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone (CID 100636286) is [4-(methoxymethyl)phenyl]-[(1S,7S)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for [4-(methoxymethyl)phenyl]-[(1S,7S)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for [4-(methoxymethyl)phenyl]-[(1S,7S)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone is COCc1ccc(C(=O)N2CC[C@H](C)[S@@](=O)CC2)cc1.
What is the InChIKey of [4-(methoxymethyl)phenyl]-[(1S,7S)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
The InChIKey is BEOVZBJIDCMTIQ-YUNKPMOVSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-12-7-8-16(9-10-20(12)18)15(17)14-5-3-13(4-6-14)11-19-2/h3-6,12H,7-11H2,1-2H3/t12-,20-/m0/s1.
What are the key properties of [4-(methoxymethyl)phenyl]-[(1S,7S)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
[4-(methoxymethyl)phenyl]-[(1S,7S)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone has a molecular weight of 295.40 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)phenyl]-[(1S,7S)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 100636286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).