N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide

C13H22N2O3S — CID 64912129

IUPACN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NC1CC[C@H]2CNC[C@H]2C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O3S/c16-13(10-3-4-19(17,18)8-10)15-12-2-1-9-6-14-7-11(9)5-12/h9-12,14H,1-8H2,(H,15,16)/t9-,10?,11+,12?/m0/s1
InChIKeyRPPJABZFUFNAJR-UZEXVOJHSA-N
MW286.40 g/mol
LogP-0.07
Rot. Bonds2

About N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 64912129) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide
PubChem CID64912129
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NC1CC[C@H]2CNC[C@H]2C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O3S/c16-13(10-3-4-19(17,18)8-10)15-12-2-1-9-6-14-7-11(9)5-12/h9-12,14H,1-8H2,(H,15,16)/t9-,10?,11+,12?/m0/s1
InChIKeyRPPJABZFUFNAJR-UZEXVOJHSA-N
XLogP-0.07
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-[(1,1-dioxothiolane-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66032305
N-(4-hydroxycyclohexyl)-1,1-dioxothiolane-3-carboxamide
CID 43392962
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiane-2-carboxamide
CID 104517902
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dihydro-1H-indene-2-carboxamide
CID 106892513
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide
CID 43603815
N-[(1R,3R)-3-aminocyclopentyl]-1,1-dioxothiane-4-carboxamide
CID 56742780
1,1-dioxo-N-(1,2,3,4-tetrahydroquinolin-3-yl)thiolane-3-carboxamide
CID 64911727
1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide
CID 105436279
tert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate
CID 124709566
(3R)-N'-(adamantane-2-carbonyl)-1,1-dioxothiolane-3-carbohydrazide
CID 94434539
N-(2-chlorocyclopentyl)-1,1-dioxothiolane-3-carboxamide
CID 106443963
N-(morpholin-2-ylmethyl)-1,1-dioxothiolane-3-carboxamide
CID 64912127

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide (CID 64912129) is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide is O=C(NC1CC[C@H]2CNC[C@H]2C1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is RPPJABZFUFNAJR-UZEXVOJHSA-N. The full InChI is InChI=1S/C13H22N2O3S/c16-13(10-3-4-19(17,18)8-10)15-12-2-1-9-6-14-7-11(9)5-12/h9-12,14H,1-8H2,(H,15,16)/t9-,10?,11+,12?/m0/s1.
What are the key properties of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide?
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 286.40 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 64912129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).