N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]cyclohexanamine

C13H26N2O2S — CID 113240998

IUPACN-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]cyclohexanamine
SMILESO=S1(=O)CCCN(CCNC2CCCCC2)CC1
InChIInChI=1S/C13H26N2O2S/c16-18(17)11-4-8-15(10-12-18)9-7-14-13-5-2-1-3-6-13/h13-14H,1-12H2
InChIKeyPDTKMVHHCNXHCS-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.03
Rot. Bonds4

About N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]cyclohexanamine

N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]cyclohexanamine (PubChem CID 113240998) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]cyclohexanamine.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]cyclohexanamine
PubChem CID113240998
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC NameN-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]cyclohexanamine
SMILESO=S1(=O)CCCN(CCNC2CCCCC2)CC1
InChIInChI=1S/C13H26N2O2S/c16-18(17)11-4-8-15(10-12-18)9-7-14-13-5-2-1-3-6-13/h13-14H,1-12H2
InChIKeyPDTKMVHHCNXHCS-UHFFFAOYSA-N
XLogP1.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-pyrrolidin-1-ylethyl)cyclohexanamine
CID 43181622
N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexanamine
CID 60701363
N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]cyclooctanamine
CID 71383118
N-[2-(azepan-1-yl)ethyl]cyclopropanamine
CID 54773126
N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopentanamine
CID 60701361
N-(2-pyrrolidin-1-ylethyl)cyclopropanamine
CID 54773109
N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethyl]cyclopentanamine
CID 102884254
N-(2-thiomorpholin-4-ylethyl)cyclohexanamine
CID 62573834
N-[2-(4,4-dimethylpiperidin-1-yl)ethyl]cycloheptanamine
CID 62932033
N-[2-(4,4-dimethylazepan-1-yl)ethyl]cycloheptanamine
CID 65286769
N-(2-thiomorpholin-4-ylethyl)cyclopentanamine
CID 60849284
N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexanamine
CID 62574223

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]cyclohexanamine?
The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]cyclohexanamine (CID 113240998) is N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]cyclohexanamine.
What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]cyclohexanamine?
The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]cyclohexanamine is O=S1(=O)CCCN(CCNC2CCCCC2)CC1.
What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]cyclohexanamine?
The InChIKey is PDTKMVHHCNXHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c16-18(17)11-4-8-15(10-12-18)9-7-14-13-5-2-1-3-6-13/h13-14H,1-12H2.
What are the key properties of N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]cyclohexanamine?
N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]cyclohexanamine has a molecular weight of 274.43 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]cyclohexanamine is sourced from PubChem (CID 113240998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).