2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone

C21H25N3O4S — CID 75490372

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
SMILESCCCc1nc(C)sc1C(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C21H25N3O4S/c1-3-6-15-19(29-14(2)22-15)21(26)24-11-9-23(10-12-24)20(25)18-13-27-16-7-4-5-8-17(16)28-18/h4-5,7-8,18H,3,6,9-13H2,1-2H3
InChIKeyWPKHXWMCRJGYKA-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.53
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone (PubChem CID 75490372) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
PubChem CID75490372
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
SMILESCCCc1nc(C)sc1C(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C21H25N3O4S/c1-3-6-15-19(29-14(2)22-15)21(26)24-11-9-23(10-12-24)20(25)18-13-27-16-7-4-5-8-17(16)28-18/h4-5,7-8,18H,3,6,9-13H2,1-2H3
InChIKeyWPKHXWMCRJGYKA-UHFFFAOYSA-N
XLogP2.53
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 39996426
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 24503652
[4-(2-chloro-5-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 97489585
[4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 42570410
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 56807662
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(ethylamino)piperidin-1-yl]methanone
CID 60818054
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539271
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]methanone
CID 43010619

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone (CID 75490372) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone is CCCc1nc(C)sc1C(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone?
The InChIKey is WPKHXWMCRJGYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-3-6-15-19(29-14(2)22-15)21(26)24-11-9-23(10-12-24)20(25)18-13-27-16-7-4-5-8-17(16)28-18/h4-5,7-8,18H,3,6,9-13H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone has a molecular weight of 415.52 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 75490372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).