[5-(aminomethyl)oxolan-2-yl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

C13H24N2O2S — CID 107454533

IUPAC[5-(aminomethyl)oxolan-2-yl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCC1(C)CCN(C(=O)C2CCC(CN)O2)CCS1
InChIInChI=1S/C13H24N2O2S/c1-13(2)5-6-15(7-8-18-13)12(16)11-4-3-10(9-14)17-11/h10-11H,3-9,14H2,1-2H3
InChIKeyYFYLWGHJUNTMMV-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.24
Rot. Bonds2

About [5-(aminomethyl)oxolan-2-yl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

[5-(aminomethyl)oxolan-2-yl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (PubChem CID 107454533) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is [5-(aminomethyl)oxolan-2-yl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[5-(aminomethyl)oxolan-2-yl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
PubChem CID107454533
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name[5-(aminomethyl)oxolan-2-yl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCC1(C)CCN(C(=O)C2CCC(CN)O2)CCS1
InChIInChI=1S/C13H24N2O2S/c1-13(2)5-6-15(7-8-18-13)12(16)11-4-3-10(9-14)17-11/h10-11H,3-9,14H2,1-2H3
InChIKeyYFYLWGHJUNTMMV-UHFFFAOYSA-N
XLogP1.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)oxolan-2-yl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of [5-(aminomethyl)oxolan-2-yl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (CID 107454533) is [5-(aminomethyl)oxolan-2-yl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [5-(aminomethyl)oxolan-2-yl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [5-(aminomethyl)oxolan-2-yl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is CC1(C)CCN(C(=O)C2CCC(CN)O2)CCS1.
What is the InChIKey of [5-(aminomethyl)oxolan-2-yl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is YFYLWGHJUNTMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-13(2)5-6-15(7-8-18-13)12(16)11-4-3-10(9-14)17-11/h10-11H,3-9,14H2,1-2H3.
What are the key properties of [5-(aminomethyl)oxolan-2-yl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
[5-(aminomethyl)oxolan-2-yl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 272.41 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)oxolan-2-yl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 107454533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).