(1-amino-3-methylcyclohexyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone

C13H24N2O3S — CID 103810951

IUPAC(1-amino-3-methylcyclohexyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESCC1CCCC(N)(C(=O)N2CCCS(=O)(=O)CC2)C1
InChIInChI=1S/C13H24N2O3S/c1-11-4-2-5-13(14,10-11)12(16)15-6-3-8-19(17,18)9-7-15/h11H,2-10,14H2,1H3
InChIKeyJMLNJHWYVKRTFB-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.54
Rot. Bonds1

About (1-amino-3-methylcyclohexyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone

(1-amino-3-methylcyclohexyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone (PubChem CID 103810951) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is (1-amino-3-methylcyclohexyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(1-amino-3-methylcyclohexyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
PubChem CID103810951
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name(1-amino-3-methylcyclohexyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESCC1CCCC(N)(C(=O)N2CCCS(=O)(=O)CC2)C1
InChIInChI=1S/C13H24N2O3S/c1-11-4-2-5-13(14,10-11)12(16)15-6-3-8-19(17,18)9-7-15/h11H,2-10,14H2,1H3
InChIKeyJMLNJHWYVKRTFB-UHFFFAOYSA-N
XLogP0.54
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-amino-3-methylcyclohexyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (1-amino-3-methylcyclohexyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone (CID 103810951) is (1-amino-3-methylcyclohexyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (1-amino-3-methylcyclohexyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (1-amino-3-methylcyclohexyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone is CC1CCCC(N)(C(=O)N2CCCS(=O)(=O)CC2)C1.
What is the InChIKey of (1-amino-3-methylcyclohexyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The InChIKey is JMLNJHWYVKRTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-11-4-2-5-13(14,10-11)12(16)15-6-3-8-19(17,18)9-7-15/h11H,2-10,14H2,1H3.
What are the key properties of (1-amino-3-methylcyclohexyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
(1-amino-3-methylcyclohexyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone has a molecular weight of 288.41 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-methylcyclohexyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 103810951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).