(2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanamide

C18H26N2O5S — CID 97098249

IUPAC(2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanamide
SMILESCCCC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)OCO2)N1CCCS1(=O)=O
InChIInChI=1S/C18H26N2O5S/c1-3-4-6-15(20-9-5-10-26(20,22)23)18(21)19-13(2)14-7-8-16-17(11-14)25-12-24-16/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H,19,21)/t13-,15+/m1/s1
InChIKeyFCPCKPOOOPZAFJ-HIFRSBDPSA-N
MW382.48 g/mol
LogP2.19
Rot. Bonds7

About (2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanamide

(2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanamide (PubChem CID 97098249) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanamide
PubChem CID97098249
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name(2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanamide
SMILESCCCC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)OCO2)N1CCCS1(=O)=O
InChIInChI=1S/C18H26N2O5S/c1-3-4-6-15(20-9-5-10-26(20,22)23)18(21)19-13(2)14-7-8-16-17(11-14)25-12-24-16/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H,19,21)/t13-,15+/m1/s1
InChIKeyFCPCKPOOOPZAFJ-HIFRSBDPSA-N
XLogP2.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanamide 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

(2R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanamide
CID 97098246
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide
CID 18133869
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide
CID 62855008
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide
CID 60648461
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
(2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide
CID 61178175
(2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide
CID 129077537
(2R)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide
CID 104902772
2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pentanamide
CID 43708555
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride
CID 119699886

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanamide?
The IUPAC name of (2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanamide (CID 97098249) is (2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanamide is CCCC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)OCO2)N1CCCS1(=O)=O.
What is the InChIKey of (2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanamide?
The InChIKey is FCPCKPOOOPZAFJ-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-3-4-6-15(20-9-5-10-26(20,22)23)18(21)19-13(2)14-7-8-16-17(11-14)25-12-24-16/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H,19,21)/t13-,15+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanamide?
(2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanamide has a molecular weight of 382.48 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)hexanamide is sourced from PubChem (CID 97098249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).