N-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-dioxothiane-2-carboxamide

C14H26N2O3S — CID 104520754

IUPACN-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-dioxothiane-2-carboxamide
SMILESCCN(C(=O)C1CCCCS1(=O)=O)C1CCCC1CN
InChIInChI=1S/C14H26N2O3S/c1-2-16(12-7-5-6-11(12)10-15)14(17)13-8-3-4-9-20(13,18)19/h11-13H,2-10,15H2,1H3
InChIKeyXWIVNNDVSWBARD-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.93
Rot. Bonds4

About N-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-dioxothiane-2-carboxamide

N-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-dioxothiane-2-carboxamide (PubChem CID 104520754) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-dioxothiane-2-carboxamide
PubChem CID104520754
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC NameN-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-dioxothiane-2-carboxamide
SMILESCCN(C(=O)C1CCCCS1(=O)=O)C1CCCC1CN
InChIInChI=1S/C14H26N2O3S/c1-2-16(12-7-5-6-11(12)10-15)14(17)13-8-3-4-9-20(13,18)19/h11-13H,2-10,15H2,1H3
InChIKeyXWIVNNDVSWBARD-UHFFFAOYSA-N
XLogP0.93
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

N-[2-(aminomethyl)cyclohexyl]-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104520756
1-[2-(aminomethyl)cyclopentyl]-1-ethyl-3,3-dimethylurea
CID 79153079
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-1,1-dioxothiane-2-carboxamide
CID 104520788
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-2-methoxy-2-methylpropanamide
CID 103021539
N-[2-(aminomethyl)cyclopentyl]-N-ethylpiperidine-1-carboxamide
CID 79155815
N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-1,1-dioxothiane-2-carboxamide
CID 104521816
N-[2-(aminomethyl)cyclopentyl]-N-ethylheptanamide
CID 114753235
N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide
CID 104522236
N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104555649
N-(3-bromopropyl)-N-cyclobutyl-1,1-dioxothiane-2-carboxamide
CID 102872384
N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxo-N-propylthiane-2-carboxamide
CID 104521777
N-(2-aminoethyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
CID 113421782

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-dioxothiane-2-carboxamide (CID 104520754) is N-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-dioxothiane-2-carboxamide is CCN(C(=O)C1CCCCS1(=O)=O)C1CCCC1CN.
What is the InChIKey of N-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-dioxothiane-2-carboxamide?
The InChIKey is XWIVNNDVSWBARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-2-16(12-7-5-6-11(12)10-15)14(17)13-8-3-4-9-20(13,18)19/h11-13H,2-10,15H2,1H3.
What are the key properties of N-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-dioxothiane-2-carboxamide?
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-dioxothiane-2-carboxamide has a molecular weight of 302.44 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104520754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).