N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide

C26H29N3O3S — CID 17423134

IUPACN-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(N(C(C)=O)c2nc(CN3CCCC3c3ccc4c(c3)OCCO4)cs2)cc1
InChIInChI=1S/C26H29N3O3S/c1-3-19-6-9-22(10-7-19)29(18(2)30)26-27-21(17-33-26)16-28-12-4-5-23(28)20-8-11-24-25(15-20)32-14-13-31-24/h6-11,15,17,23H,3-5,12-14,16H2,1-2H3
InChIKeyOFGVVPWDLMSCIB-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.50
Rot. Bonds6

About N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide

N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 17423134) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
PubChem CID17423134
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC NameN-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(N(C(C)=O)c2nc(CN3CCCC3c3ccc4c(c3)OCCO4)cs2)cc1
InChIInChI=1S/C26H29N3O3S/c1-3-19-6-9-22(10-7-19)29(18(2)30)26-27-21(17-33-26)16-28-12-4-5-23(28)20-8-11-24-25(15-20)32-14-13-31-24/h6-11,15,17,23H,3-5,12-14,16H2,1-2H3
InChIKeyOFGVVPWDLMSCIB-UHFFFAOYSA-N
XLogP5.50
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide 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-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 40986377
N-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 111102159
N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 17443677
N-[5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 146419708
1-[4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 146419412
N-(2-ethylphenyl)-N-[4-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 78835170
1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one
CID 160697359
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-ethyl-N-phenylacetamide
CID 47014042
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 24576153
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 146419289
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 31274335
N-ethyl-N-[4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 95570889

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide (CID 17423134) is N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide is CCc1ccc(N(C(C)=O)c2nc(CN3CCCC3c3ccc4c(c3)OCCO4)cs2)cc1.
What is the InChIKey of N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide?
The InChIKey is OFGVVPWDLMSCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-3-19-6-9-22(10-7-19)29(18(2)30)26-27-21(17-33-26)16-28-12-4-5-23(28)20-8-11-24-25(15-20)32-14-13-31-24/h6-11,15,17,23H,3-5,12-14,16H2,1-2H3.
What are the key properties of N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide?
N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 463.60 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 17423134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).