[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone

C26H26N2O6S — CID 33004158

IUPAC[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccc5c(c4)OCCO5)s3)CC2)cc1OC
InChIInChI=1S/C26H26N2O6S/c1-31-19-5-4-18(16-21(19)32-2)25(29)27-9-11-28(12-10-27)26(30)24-8-7-23(35-24)17-3-6-20-22(15-17)34-14-13-33-20/h3-8,15-16H,9-14H2,1-2H3
InChIKeyDVAFTCLUMDYBHD-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.80
Rot. Bonds5

About [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone

[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 33004158) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID33004158
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccc5c(c4)OCCO5)s3)CC2)cc1OC
InChIInChI=1S/C26H26N2O6S/c1-31-19-5-4-18(16-21(19)32-2)25(29)27-9-11-28(12-10-27)26(30)24-8-7-23(35-24)17-3-6-20-22(15-17)34-14-13-33-20/h3-8,15-16H,9-14H2,1-2H3
InChIKeyDVAFTCLUMDYBHD-UHFFFAOYSA-N
XLogP3.80
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976994
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-morpholin-4-ylmethanone
CID 18105362
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 36676092
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone
CID 55868006
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 31362194
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(3-methoxy-4-phenylmethoxyphenyl)-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone
CID 55975841
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 18580621
(3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride
CID 119381036

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 33004158) is [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccc5c(c4)OCCO5)s3)CC2)cc1OC.
What is the InChIKey of [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is DVAFTCLUMDYBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-31-19-5-4-18(16-21(19)32-2)25(29)27-9-11-28(12-10-27)26(30)24-8-7-23(35-24)17-3-6-20-22(15-17)34-14-13-33-20/h3-8,15-16H,9-14H2,1-2H3.
What are the key properties of [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 494.57 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 33004158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).