2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone

C14H26N2O3S — CID 104844472

IUPAC2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone
SMILESNCC1(CC(=O)N2CCCS(=O)(=O)CC2)CCCCC1
InChIInChI=1S/C14H26N2O3S/c15-12-14(5-2-1-3-6-14)11-13(17)16-7-4-9-20(18,19)10-8-16/h1-12,15H2
InChIKeyYNBZBPHFEYQXAO-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.93
Rot. Bonds3

About 2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone

2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone (PubChem CID 104844472) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone
PubChem CID104844472
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone
SMILESNCC1(CC(=O)N2CCCS(=O)(=O)CC2)CCCCC1
InChIInChI=1S/C14H26N2O3S/c15-12-14(5-2-1-3-6-14)11-13(17)16-7-4-9-20(18,19)10-8-16/h1-12,15H2
InChIKeyYNBZBPHFEYQXAO-UHFFFAOYSA-N
XLogP0.93
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(aminomethyl)cyclopentyl]-1-pyrrolidin-1-ylethanone
CID 82508182
2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone
CID 114083427
2-[1-(aminomethyl)cyclohexyl]-1-(8-azaspiro[4.5]decan-8-yl)ethanone
CID 104678183
2-[1-(aminomethyl)cyclobutyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 81167943
4-[2-[1-(aminomethyl)cyclohexyl]acetyl]piperazine-1-sulfonamide
CID 104677903
2-[1-(aminomethyl)cyclohexyl]-1-(4-methoxypiperidin-1-yl)ethanone
CID 104677563
(1-aminocyclopentyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 103796726
4-[2-[1-(aminomethyl)cyclobutyl]acetyl]piperazine-1-sulfonamide
CID 81172470
8-[2-[1-(aminomethyl)cyclobutyl]acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 81171740
2-[1-[2-(azocan-1-yl)-2-oxoethyl]cyclohexyl]acetic acid
CID 43235044
2-[1-(2-oxo-2-piperidin-1-ylethyl)cyclohexyl]acetic acid
CID 43426933
2-[1-(aminomethyl)cyclohexyl]-1-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone
CID 104678575

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone (CID 104844472) is 2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone is NCC1(CC(=O)N2CCCS(=O)(=O)CC2)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone?
The InChIKey is YNBZBPHFEYQXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c15-12-14(5-2-1-3-6-14)11-13(17)16-7-4-9-20(18,19)10-8-16/h1-12,15H2.
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone?
2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone has a molecular weight of 302.44 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 104844472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).