2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone

C23H23N3O4S — CID 121069891

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
SMILESCOc1ccccc1-c1nnc(C2CCN(C(=O)C3COc4ccccc4O3)CC2)s1
InChIInChI=1S/C23H23N3O4S/c1-28-17-7-3-2-6-16(17)22-25-24-21(31-22)15-10-12-26(13-11-15)23(27)20-14-29-18-8-4-5-9-19(18)30-20/h2-9,15,20H,10-14H2,1H3
InChIKeyKSCUONOVZGABEX-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.76
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone (PubChem CID 121069891) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
PubChem CID121069891
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
SMILESCOc1ccccc1-c1nnc(C2CCN(C(=O)C3COc4ccccc4O3)CC2)s1
InChIInChI=1S/C23H23N3O4S/c1-28-17-7-3-2-6-16(17)22-25-24-21(31-22)15-10-12-26(13-11-15)23(27)20-14-29-18-8-4-5-9-19(18)30-20/h2-9,15,20H,10-14H2,1H3
InChIKeyKSCUONOVZGABEX-UHFFFAOYSA-N
XLogP3.76
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121069896
1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 121069874
(5-bromofuran-2-yl)-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 121069876
2-(4-fluorophenoxy)-1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]ethanone
CID 121069871
2-(3-methoxyphenyl)-1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]ethanone
CID 121069906
2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-4-one
CID 121069887
3-[2-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 121069843
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 17322150
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione
CID 154849569

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone (CID 121069891) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone is COc1ccccc1-c1nnc(C2CCN(C(=O)C3COc4ccccc4O3)CC2)s1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is KSCUONOVZGABEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-28-17-7-3-2-6-16(17)22-25-24-21(31-22)15-10-12-26(13-11-15)23(27)20-14-29-18-8-4-5-9-19(18)30-20/h2-9,15,20H,10-14H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 437.52 g/mol, XLogP of 3.76, 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-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 121069891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).