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

C14H24N2O3S — CID 104517902

IUPACN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiane-2-carboxamide
SMILESO=C(NC1CC[C@H]2CNC[C@H]2C1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H24N2O3S/c17-14(13-3-1-2-6-20(13,18)19)16-12-5-4-10-8-15-9-11(10)7-12/h10-13,15H,1-9H2,(H,16,17)/t10-,11+,12?,13?/m0/s1
InChIKeyLENFLCUXEHDSLW-ZFDZMSFRSA-N
MW300.42 g/mol
LogP0.46
Rot. Bonds2

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

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiane-2-carboxamide (PubChem CID 104517902) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiane-2-carboxamide
PubChem CID104517902
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiane-2-carboxamide
SMILESO=C(NC1CC[C@H]2CNC[C@H]2C1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H24N2O3S/c17-14(13-3-1-2-6-20(13,18)19)16-12-5-4-10-8-15-9-11(10)7-12/h10-13,15H,1-9H2,(H,16,17)/t10-,11+,12?,13?/m0/s1
InChIKeyLENFLCUXEHDSLW-ZFDZMSFRSA-N
XLogP0.46
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 50.46
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-dioxothiane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide
CID 64912129
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide
CID 43603815
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-(2-chlorocyclohexyl)-1,1-dioxothiane-2-carboxamide
CID 113422495
2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 104517669
(1,1-dioxothian-2-yl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 104520775
tert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate
CID 124709566
N-[(3-methylpiperidin-4-yl)methyl]-1,1-dioxothiane-2-carboxamide
CID 114699924
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1,1-dioxothiane-2-carboxamide
CID 104519421
3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 104517400
1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide
CID 104517894
N-(2-amino-2-methylpropyl)-1,1-dioxothiane-2-carboxamide
CID 104520827

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-dioxothiane-2-carboxamide?
The IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiane-2-carboxamide (CID 104517902) is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiane-2-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-dioxothiane-2-carboxamide?
The canonical SMILES for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiane-2-carboxamide is O=C(NC1CC[C@H]2CNC[C@H]2C1)C1CCCCS1(=O)=O.
What is the InChIKey of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiane-2-carboxamide?
The InChIKey is LENFLCUXEHDSLW-ZFDZMSFRSA-N. The full InChI is InChI=1S/C14H24N2O3S/c17-14(13-3-1-2-6-20(13,18)19)16-12-5-4-10-8-15-9-11(10)7-12/h10-13,15H,1-9H2,(H,16,17)/t10-,11+,12?,13?/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-dioxothiane-2-carboxamide?
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiane-2-carboxamide has a molecular weight of 300.42 g/mol, XLogP of 0.46, 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-dioxothiane-2-carboxamide is sourced from PubChem (CID 104517902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).