N-[2-(cycloheptylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide

C15H28N2O3S — CID 81486869

IUPACN-[2-(cycloheptylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)NCCNC1CCCCCC1
InChIInChI=1S/C15H28N2O3S/c18-15(11-13-7-10-21(19,20)12-13)17-9-8-16-14-5-3-1-2-4-6-14/h13-14,16H,1-12H2,(H,17,18)
InChIKeyXBGBLLCYOSZTQG-UHFFFAOYSA-N
MW316.47 g/mol
LogP1.24
Rot. Bonds6

About N-[2-(cycloheptylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide

N-[2-(cycloheptylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 81486869) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID81486869
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC NameN-[2-(cycloheptylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)NCCNC1CCCCCC1
InChIInChI=1S/C15H28N2O3S/c18-15(11-13-7-10-21(19,20)12-13)17-9-8-16-14-5-3-1-2-4-6-14/h13-14,16H,1-12H2,(H,17,18)
InChIKeyXBGBLLCYOSZTQG-UHFFFAOYSA-N
XLogP1.24
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cycloheptyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222590
N-cyclopentyl-2-(1,1-dioxothiolan-3-yl)acetamide
CID 3538538
2-(1,1-dioxothiolan-3-yl)-N-[2-(2-hydroxypropylamino)ethyl]acetamide
CID 104593410
2-(1,1-dioxothiolan-3-yl)-N-(2-pyrrolidin-2-ylethyl)acetamide
CID 114793519
2-(1,1-dioxothiolan-3-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 60747544
2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide
CID 115977379
2-(1,1-dioxothiolan-3-yl)-N-(4-hydroxypentyl)acetamide
CID 107299589
1-cyclohexyl-3-[2-(1,1-dioxothiolan-3-yl)ethyl]urea
CID 110748171
2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylacetamide
CID 171049196
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 107846359
N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9268417
2-(cyclopropylamino)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 61057544

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide (CID 81486869) is N-[2-(cycloheptylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide is O=C(CC1CCS(=O)(=O)C1)NCCNC1CCCCCC1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is XBGBLLCYOSZTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c18-15(11-13-7-10-21(19,20)12-13)17-9-8-16-14-5-3-1-2-4-6-14/h13-14,16H,1-12H2,(H,17,18).
What are the key properties of N-[2-(cycloheptylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide?
N-[2-(cycloheptylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 316.47 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 81486869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).