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

C23H24N4O3S — CID 53172833

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCCc1csc(-c2ccc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2)n1
InChIInChI=1S/C23H24N4O3S/c1-2-17-15-31-22(25-17)16-7-8-21(24-13-16)26-9-11-27(12-10-26)23(28)20-14-29-18-5-3-4-6-19(18)30-20/h3-8,13,15,20H,2,9-12,14H2,1H3
InChIKeyKMCBLKQMYRJDJH-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.26
Rot. Bonds4

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

2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 53172833) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID53172833
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCCc1csc(-c2ccc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2)n1
InChIInChI=1S/C23H24N4O3S/c1-2-17-15-31-22(25-17)16-7-8-21(24-13-16)26-9-11-27(12-10-26)23(28)20-14-29-18-5-3-4-6-19(18)30-20/h3-8,13,15,20H,2,9-12,14H2,1H3
InChIKeyKMCBLKQMYRJDJH-UHFFFAOYSA-N
XLogP3.26
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone (CID 53172833) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone is CCc1csc(-c2ccc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2)n1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is KMCBLKQMYRJDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-2-17-15-31-22(25-17)16-7-8-21(24-13-16)26-9-11-27(12-10-26)23(28)20-14-29-18-5-3-4-6-19(18)30-20/h3-8,13,15,20H,2,9-12,14H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 436.54 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53172833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).