N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide

C22H23N3O5S2 — CID 22588467

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
SMILESCC(NC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23N3O5S2/c1-13(15-4-7-18-19(10-15)30-9-8-29-18)23-21(26)14-2-5-16(6-3-14)24-22-25-17-11-32(27,28)12-20(17)31-22/h2-7,10,13,17,20H,8-9,11-12H2,1H3,(H,23,26)(H,24,25)
InChIKeyPRSQIUPHUXLJJF-UHFFFAOYSA-N
MW473.58 g/mol
LogP2.63
Rot. Bonds4

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide (PubChem CID 22588467) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
PubChem CID22588467
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
SMILESCC(NC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23N3O5S2/c1-13(15-4-7-18-19(10-15)30-9-8-29-18)23-21(26)14-2-5-16(6-3-14)24-22-25-17-11-32(27,28)12-20(17)31-22/h2-7,10,13,17,20H,8-9,11-12H2,1H3,(H,23,26)(H,24,25)
InChIKeyPRSQIUPHUXLJJF-UHFFFAOYSA-N
XLogP2.63
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide 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

4-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 27839947
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-prop-2-enoxybenzamide
CID 133230488
4-cyano-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 51177603
4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 41170534
4-(benzenesulfonamido)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 95282978
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 51296666
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 39496191
N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27211907
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methoxybenzamide
CID 18155824

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide (CID 22588467) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide is CC(NC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide?
The InChIKey is PRSQIUPHUXLJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-13(15-4-7-18-19(10-15)30-9-8-29-18)23-21(26)14-2-5-16(6-3-14)24-22-25-17-11-32(27,28)12-20(17)31-22/h2-7,10,13,17,20H,8-9,11-12H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide has a molecular weight of 473.58 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 22588467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).