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

C18H21N3O3S — CID 43071049

IUPAC(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1csc(N2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)n1
InChIInChI=1S/C18H21N3O3S/c1-12-11-25-18(19-12)21-9-7-20(8-10-21)17(22)16-13(2)23-14-5-3-4-6-15(14)24-16/h3-6,11,13,16H,7-10H2,1-2H3
InChIKeyXKQJBBQKVRRCOZ-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.33
Rot. Bonds2

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

(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 43071049) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
PubChem CID43071049
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1csc(N2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)n1
InChIInChI=1S/C18H21N3O3S/c1-12-11-25-18(19-12)21-9-7-20(8-10-21)17(22)16-13(2)23-14-5-3-4-6-15(14)24-16/h3-6,11,13,16H,7-10H2,1-2H3
InChIKeyXKQJBBQKVRRCOZ-UHFFFAOYSA-N
XLogP2.33
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 56807662
[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 35190681
[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 75402421
azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061459
azepan-1-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061458
cyclohexyl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 110710911
N-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]acetamide
CID 94351144
[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 152623863
[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 94168140
[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734396
[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 25268514
methyl 4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxylate
CID 110710922

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone (CID 43071049) is (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone is Cc1csc(N2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)n1.
What is the InChIKey of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is XKQJBBQKVRRCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-12-11-25-18(19-12)21-9-7-20(8-10-21)17(22)16-13(2)23-14-5-3-4-6-15(14)24-16/h3-6,11,13,16H,7-10H2,1-2H3.
What are the key properties of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone?
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 359.45 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 43071049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).