(6-methyl-1-oxo-1,4-thiazepan-4-yl)-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,1'-cyclobutane]-4-yl)methanone

C16H25NO3S — CID 166298022

IUPAC(6-methyl-1-oxo-1,4-thiazepan-4-yl)-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,1'-cyclobutane]-4-yl)methanone
SMILESCC1CN(C(=O)C23CC(C)(C2)OC32CCC2)CCS(=O)C1
InChIInChI=1S/C16H25NO3S/c1-12-8-17(6-7-21(19)9-12)13(18)15-10-14(2,11-15)20-16(15)4-3-5-16/h12H,3-11H2,1-2H3
InChIKeyXCMZXRADVXWAPC-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.71
Rot. Bonds1

About (6-methyl-1-oxo-1,4-thiazepan-4-yl)-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,1'-cyclobutane]-4-yl)methanone

(6-methyl-1-oxo-1,4-thiazepan-4-yl)-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,1'-cyclobutane]-4-yl)methanone (PubChem CID 166298022) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is (6-methyl-1-oxo-1,4-thiazepan-4-yl)-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,1'-cyclobutane]-4-yl)methanone.

Molecular Properties

Compound Name(6-methyl-1-oxo-1,4-thiazepan-4-yl)-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,1'-cyclobutane]-4-yl)methanone
PubChem CID166298022
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name(6-methyl-1-oxo-1,4-thiazepan-4-yl)-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,1'-cyclobutane]-4-yl)methanone
SMILESCC1CN(C(=O)C23CC(C)(C2)OC32CCC2)CCS(=O)C1
InChIInChI=1S/C16H25NO3S/c1-12-8-17(6-7-21(19)9-12)13(18)15-10-14(2,11-15)20-16(15)4-3-5-16/h12H,3-11H2,1-2H3
InChIKeyXCMZXRADVXWAPC-UHFFFAOYSA-N
XLogP1.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6-methyl-1-oxo-1,4-thiazepan-4-yl)-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,1'-cyclobutane]-4-yl)methanone with MolForge

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Related Compounds

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(3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
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2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide
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(1-methylcyclopentyl)-[(3S)-3-methylpiperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (6-methyl-1-oxo-1,4-thiazepan-4-yl)-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,1'-cyclobutane]-4-yl)methanone?
The IUPAC name of (6-methyl-1-oxo-1,4-thiazepan-4-yl)-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,1'-cyclobutane]-4-yl)methanone (CID 166298022) is (6-methyl-1-oxo-1,4-thiazepan-4-yl)-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,1'-cyclobutane]-4-yl)methanone.
What is the SMILES notation for (6-methyl-1-oxo-1,4-thiazepan-4-yl)-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,1'-cyclobutane]-4-yl)methanone?
The canonical SMILES for (6-methyl-1-oxo-1,4-thiazepan-4-yl)-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,1'-cyclobutane]-4-yl)methanone is CC1CN(C(=O)C23CC(C)(C2)OC32CCC2)CCS(=O)C1.
What is the InChIKey of (6-methyl-1-oxo-1,4-thiazepan-4-yl)-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,1'-cyclobutane]-4-yl)methanone?
The InChIKey is XCMZXRADVXWAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-12-8-17(6-7-21(19)9-12)13(18)15-10-14(2,11-15)20-16(15)4-3-5-16/h12H,3-11H2,1-2H3.
What are the key properties of (6-methyl-1-oxo-1,4-thiazepan-4-yl)-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,1'-cyclobutane]-4-yl)methanone?
(6-methyl-1-oxo-1,4-thiazepan-4-yl)-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,1'-cyclobutane]-4-yl)methanone has a molecular weight of 311.45 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-1-oxo-1,4-thiazepan-4-yl)-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,1'-cyclobutane]-4-yl)methanone is sourced from PubChem (CID 166298022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).