1-[(1R,5R)-5-methyl-1-oxo-1,4-thiazepan-4-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone

C18H27NO3S — CID 124853834

IUPAC1-[(1R,5R)-5-methyl-1-oxo-1,4-thiazepan-4-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
SMILESCc1cc(OCC(=O)N2CC[S@](=O)CC[C@H]2C)ccc1C(C)C
InChIInChI=1S/C18H27NO3S/c1-13(2)17-6-5-16(11-14(17)3)22-12-18(20)19-8-10-23(21)9-7-15(19)4/h5-6,11,13,15H,7-10,12H2,1-4H3/t15-,23-/m1/s1
InChIKeyWDAPTZZCZRYXRJ-IQMFZBJNSA-N
MW337.49 g/mol
LogP2.87
Rot. Bonds4

About 1-[(1R,5R)-5-methyl-1-oxo-1,4-thiazepan-4-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone

1-[(1R,5R)-5-methyl-1-oxo-1,4-thiazepan-4-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone (PubChem CID 124853834) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[(1R,5R)-5-methyl-1-oxo-1,4-thiazepan-4-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(1R,5R)-5-methyl-1-oxo-1,4-thiazepan-4-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
PubChem CID124853834
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name1-[(1R,5R)-5-methyl-1-oxo-1,4-thiazepan-4-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
SMILESCc1cc(OCC(=O)N2CC[S@](=O)CC[C@H]2C)ccc1C(C)C
InChIInChI=1S/C18H27NO3S/c1-13(2)17-6-5-16(11-14(17)3)22-12-18(20)19-8-10-23(21)9-7-15(19)4/h5-6,11,13,15H,7-10,12H2,1-4H3/t15-,23-/m1/s1
InChIKeyWDAPTZZCZRYXRJ-IQMFZBJNSA-N
XLogP2.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,5R)-5-methyl-1-oxo-1,4-thiazepan-4-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone with MolForge

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Related Compounds

1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 134007939
2-(3-methyl-4-propan-2-ylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119403032
2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997821
N-cyclopropyl-2-[4-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]propanamide
CID 51299600
N-cyclopropyl-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 78759925
N-cyclopentyl-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 134007945
2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl)ethanone
CID 56793646
N-(4-methylpiperidine-1-carbothioyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 19188067
1-(5-methyl-2,3-dihydroindol-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 155953056
2-(4-methoxyphenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 4541588
1-(7-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone
CID 82246411
1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79371658

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-5-methyl-1-oxo-1,4-thiazepan-4-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[(1R,5R)-5-methyl-1-oxo-1,4-thiazepan-4-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone (CID 124853834) is 1-[(1R,5R)-5-methyl-1-oxo-1,4-thiazepan-4-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[(1R,5R)-5-methyl-1-oxo-1,4-thiazepan-4-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[(1R,5R)-5-methyl-1-oxo-1,4-thiazepan-4-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone is Cc1cc(OCC(=O)N2CC[S@](=O)CC[C@H]2C)ccc1C(C)C.
What is the InChIKey of 1-[(1R,5R)-5-methyl-1-oxo-1,4-thiazepan-4-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone?
The InChIKey is WDAPTZZCZRYXRJ-IQMFZBJNSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-13(2)17-6-5-16(11-14(17)3)22-12-18(20)19-8-10-23(21)9-7-15(19)4/h5-6,11,13,15H,7-10,12H2,1-4H3/t15-,23-/m1/s1.
What are the key properties of 1-[(1R,5R)-5-methyl-1-oxo-1,4-thiazepan-4-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone?
1-[(1R,5R)-5-methyl-1-oxo-1,4-thiazepan-4-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone has a molecular weight of 337.49 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-5-methyl-1-oxo-1,4-thiazepan-4-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 124853834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).