N-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-pyridin-2-ylpiperazine-1-carbothioamide

C26H27N5O3S — CID 98610004

IUPACN-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](CNC(=S)N5CCN(c6ccccn6)CC5)(O4)[C@H]3C2=O)cc1
InChIInChI=1S/C26H27N5O3S/c1-17-5-7-18(8-6-17)31-23(32)21-19-9-10-26(34-19,22(21)24(31)33)16-28-25(35)30-14-12-29(13-15-30)20-4-2-3-11-27-20/h2-11,19,21-22H,12-16H2,1H3,(H,28,35)/t19-,21+,22-,26+/m1/s1
InChIKeyOGTKHKVLRCMZLG-MRESPNAKSA-N
MW489.60 g/mol
LogP1.90
Rot. Bonds4

About N-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-pyridin-2-ylpiperazine-1-carbothioamide

N-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 98610004) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID98610004
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC NameN-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](CNC(=S)N5CCN(c6ccccn6)CC5)(O4)[C@H]3C2=O)cc1
InChIInChI=1S/C26H27N5O3S/c1-17-5-7-18(8-6-17)31-23(32)21-19-9-10-26(34-19,22(21)24(31)33)16-28-25(35)30-14-12-29(13-15-30)20-4-2-3-11-27-20/h2-11,19,21-22H,12-16H2,1H3,(H,28,35)/t19-,21+,22-,26+/m1/s1
InChIKeyOGTKHKVLRCMZLG-MRESPNAKSA-N
XLogP1.90
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-pyridin-2-ylpiperazine-1-carbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 98610004) is N-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-pyridin-2-ylpiperazine-1-carbothioamide is Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](CNC(=S)N5CCN(c6ccccn6)CC5)(O4)[C@H]3C2=O)cc1.
What is the InChIKey of N-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is OGTKHKVLRCMZLG-MRESPNAKSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-17-5-7-18(8-6-17)31-23(32)21-19-9-10-26(34-19,22(21)24(31)33)16-28-25(35)30-14-12-29(13-15-30)20-4-2-3-11-27-20/h2-11,19,21-22H,12-16H2,1H3,(H,28,35)/t19-,21+,22-,26+/m1/s1.
What are the key properties of N-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 489.60 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 98610004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).