4-methyl-1,4-oxazepane;4-methyl-2-phenyl-1,4-thiazepane;4-methyl-2-phenyl-1,4-thiazepane 1,1-dioxide

C30H47N3O3S2 — CID 142428227

IUPAC4-methyl-1,4-oxazepane;4-methyl-2-phenyl-1,4-thiazepane;4-methyl-2-phenyl-1,4-thiazepane 1,1-dioxide
SMILESCN1CCCOCC1.CN1CCCS(=O)(=O)C(c2ccccc2)C1.CN1CCCSC(c2ccccc2)C1
InChIInChI=1S/C12H17NO2S.C12H17NS.C6H13NO/c1-13-8-5-9-16(14,15)12(10-13)11-6-3-2-4-7-11;1-13-8-5-9-14-12(10-13)11-6-3-2-4-7-11;1-7-3-2-5-8-6-4-7/h2-4,6-7,12H,5,8-10H2,1H3;2-4,6-7,12H,5,8-10H2,1H3;2-6H2,1H3
InChIKeyOFOLNUJNZLDJBH-UHFFFAOYSA-N
MW561.86 g/mol
LogP4.61
Rot. Bonds2

About 4-methyl-1,4-oxazepane;4-methyl-2-phenyl-1,4-thiazepane;4-methyl-2-phenyl-1,4-thiazepane 1,1-dioxide

4-methyl-1,4-oxazepane;4-methyl-2-phenyl-1,4-thiazepane;4-methyl-2-phenyl-1,4-thiazepane 1,1-dioxide (PubChem CID 142428227) has the molecular formula C30H47N3O3S2 and a molecular weight of 561.86 g/mol. Its IUPAC name is 4-methyl-1,4-oxazepane;4-methyl-2-phenyl-1,4-thiazepane;4-methyl-2-phenyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-methyl-1,4-oxazepane;4-methyl-2-phenyl-1,4-thiazepane;4-methyl-2-phenyl-1,4-thiazepane 1,1-dioxide
PubChem CID142428227
Molecular FormulaC30H47N3O3S2
Molecular Weight561.86 g/mol
Exact Mass561.31
IUPAC Name4-methyl-1,4-oxazepane;4-methyl-2-phenyl-1,4-thiazepane;4-methyl-2-phenyl-1,4-thiazepane 1,1-dioxide
SMILESCN1CCCOCC1.CN1CCCS(=O)(=O)C(c2ccccc2)C1.CN1CCCSC(c2ccccc2)C1
InChIInChI=1S/C12H17NO2S.C12H17NS.C6H13NO/c1-13-8-5-9-16(14,15)12(10-13)11-6-3-2-4-7-11;1-13-8-5-9-14-12(10-13)11-6-3-2-4-7-11;1-7-3-2-5-8-6-4-7/h2-4,6-7,12H,5,8-10H2,1H3;2-4,6-7,12H,5,8-10H2,1H3;2-6H2,1H3
InChIKeyOFOLNUJNZLDJBH-UHFFFAOYSA-N
XLogP4.61
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.86
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,4-oxazepane;4-methyl-2-phenyl-1,4-thiazepane;4-methyl-2-phenyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-methyl-1,4-oxazepane;4-methyl-2-phenyl-1,4-thiazepane;4-methyl-2-phenyl-1,4-thiazepane 1,1-dioxide (CID 142428227) is 4-methyl-1,4-oxazepane;4-methyl-2-phenyl-1,4-thiazepane;4-methyl-2-phenyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-methyl-1,4-oxazepane;4-methyl-2-phenyl-1,4-thiazepane;4-methyl-2-phenyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-methyl-1,4-oxazepane;4-methyl-2-phenyl-1,4-thiazepane;4-methyl-2-phenyl-1,4-thiazepane 1,1-dioxide is CN1CCCOCC1.CN1CCCS(=O)(=O)C(c2ccccc2)C1.CN1CCCSC(c2ccccc2)C1.
What is the InChIKey of 4-methyl-1,4-oxazepane;4-methyl-2-phenyl-1,4-thiazepane;4-methyl-2-phenyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is OFOLNUJNZLDJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S.C12H17NS.C6H13NO/c1-13-8-5-9-16(14,15)12(10-13)11-6-3-2-4-7-11;1-13-8-5-9-14-12(10-13)11-6-3-2-4-7-11;1-7-3-2-5-8-6-4-7/h2-4,6-7,12H,5,8-10H2,1H3;2-4,6-7,12H,5,8-10H2,1H3;2-6H2,1H3.
What are the key properties of 4-methyl-1,4-oxazepane;4-methyl-2-phenyl-1,4-thiazepane;4-methyl-2-phenyl-1,4-thiazepane 1,1-dioxide?
4-methyl-1,4-oxazepane;4-methyl-2-phenyl-1,4-thiazepane;4-methyl-2-phenyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 561.86 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,4-oxazepane;4-methyl-2-phenyl-1,4-thiazepane;4-methyl-2-phenyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 142428227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).