[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone

C21H21N3O3S2 — CID 37321234

IUPAC[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccsc2)n1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H21N3O3S2/c25-21(17-14-29-20(22-17)16-3-10-28-13-16)24-6-4-23(5-7-24)12-15-1-2-18-19(11-15)27-9-8-26-18/h1-3,10-11,13-14H,4-9,12H2
InChIKeyQIIBIVALBRRDGB-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.60
Rot. Bonds4

About [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone

[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone (PubChem CID 37321234) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
PubChem CID37321234
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccsc2)n1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H21N3O3S2/c25-21(17-14-29-20(22-17)16-3-10-28-13-16)24-6-4-23(5-7-24)12-15-1-2-18-19(11-15)27-9-8-26-18/h1-3,10-11,13-14H,4-9,12H2
InChIKeyQIIBIVALBRRDGB-UHFFFAOYSA-N
XLogP3.60
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone
CID 91642507
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 31637133
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 8869276
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone
CID 90506048
[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
[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 42856312
1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
CID 119415859
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 66375906
[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone
CID 138810126
[4-(2-fluorophenyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 36840265
(3,4-dihydroxypyrrolidin-1-yl)-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 106671715
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone (CID 37321234) is [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone is O=C(c1csc(-c2ccsc2)n1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is QIIBIVALBRRDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c25-21(17-14-29-20(22-17)16-3-10-28-13-16)24-6-4-23(5-7-24)12-15-1-2-18-19(11-15)27-9-8-26-18/h1-3,10-11,13-14H,4-9,12H2.
What are the key properties of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone?
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 427.55 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 37321234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).