(3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide

C27H27N3O5S2 — CID 125160748

IUPAC(3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)C1
InChIInChI=1S/C27H27N3O5S2/c31-25(28-19-10-12-37(34,35)16-19)18-6-4-11-29(14-18)22-8-3-7-21-24(22)27(33)30(26(21)32)15-20-13-17-5-1-2-9-23(17)36-20/h1-3,5,7-9,13,18-19H,4,6,10-12,14-16H2,(H,28,31)/t18-,19+/m0/s1
InChIKeyAMUULVBFPNRUEZ-RBUKOAKNSA-N
MW537.66 g/mol
LogP3.22
Rot. Bonds5

About (3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide

(3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide (PubChem CID 125160748) has the molecular formula C27H27N3O5S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is (3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide
PubChem CID125160748
Molecular FormulaC27H27N3O5S2
Molecular Weight537.66 g/mol
Exact Mass537.14
IUPAC Name(3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)C1
InChIInChI=1S/C27H27N3O5S2/c31-25(28-19-10-12-37(34,35)16-19)18-6-4-11-29(14-18)22-8-3-7-21-24(22)27(33)30(26(21)32)15-20-13-17-5-1-2-9-23(17)36-20/h1-3,5,7-9,13,18-19H,4,6,10-12,14-16H2,(H,28,31)/t18-,19+/m0/s1
InChIKeyAMUULVBFPNRUEZ-RBUKOAKNSA-N
XLogP3.22
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-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

(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-3-carboxamide
CID 98348005
(3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-3-carboxamide
CID 98348006
2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 26345939
2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45187792
2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45179387
2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 26360594
4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione
CID 98343818
(3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1S)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide
CID 42448924
(3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1R)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide
CID 42448923
N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45169680
(3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 125176357
(3R)-N-(2-methylpropyl)-1-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 125159338

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide (CID 125160748) is (3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide is O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)C1.
What is the InChIKey of (3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide?
The InChIKey is AMUULVBFPNRUEZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H27N3O5S2/c31-25(28-19-10-12-37(34,35)16-19)18-6-4-11-29(14-18)22-8-3-7-21-24(22)27(33)30(26(21)32)15-20-13-17-5-1-2-9-23(17)36-20/h1-3,5,7-9,13,18-19H,4,6,10-12,14-16H2,(H,28,31)/t18-,19+/m0/s1.
What are the key properties of (3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide?
(3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 125160748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).