[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone

C24H27N5O3S — CID 166402728

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone
SMILESCN(C)Cc1ccc(N2CCN(C(=O)c3csc(-c4ccc5c(c4)OCCO5)n3)CC2)nc1
InChIInChI=1S/C24H27N5O3S/c1-27(2)15-17-3-6-22(25-14-17)28-7-9-29(10-8-28)24(30)19-16-33-23(26-19)18-4-5-20-21(13-18)32-12-11-31-20/h3-6,13-14,16H,7-12,15H2,1-2H3
InChIKeyHGEPJNXLHVQFNQ-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.00
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 166402728) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID166402728
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone
SMILESCN(C)Cc1ccc(N2CCN(C(=O)c3csc(-c4ccc5c(c4)OCCO5)n3)CC2)nc1
InChIInChI=1S/C24H27N5O3S/c1-27(2)15-17-3-6-22(25-14-17)28-7-9-29(10-8-28)24(30)19-16-33-23(26-19)18-4-5-20-21(13-18)32-12-11-31-20/h3-6,13-14,16H,7-12,15H2,1-2H3
InChIKeyHGEPJNXLHVQFNQ-UHFFFAOYSA-N
XLogP3.00
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

morpholin-4-yl-[2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone
CID 53145852
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone
CID 91642507
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354021
1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
CID 119415859
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561840
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 37321234
[2-(1-aminoethyl)morpholin-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
CID 167922901
2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 126797589
(4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119374811
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
CID 86878071
[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
CID 166235300
[3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119485198

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone (CID 166402728) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone is CN(C)Cc1ccc(N2CCN(C(=O)c3csc(-c4ccc5c(c4)OCCO5)n3)CC2)nc1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is HGEPJNXLHVQFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-27(2)15-17-3-6-22(25-14-17)28-7-9-29(10-8-28)24(30)19-16-33-23(26-19)18-4-5-20-21(13-18)32-12-11-31-20/h3-6,13-14,16H,7-12,15H2,1-2H3.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 465.58 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 166402728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).