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

C23H22N2O4S2 — CID 55976994

IUPAC[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccc5c(c4)OCCO5)s3)CC2)s1
InChIInChI=1S/C23H22N2O4S2/c1-15-2-5-20(30-15)22(26)24-8-10-25(11-9-24)23(27)21-7-6-19(31-21)16-3-4-17-18(14-16)29-13-12-28-17/h2-7,14H,8-13H2,1H3
InChIKeyJXDSSPPEHWOHGB-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.15
Rot. Bonds3

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

[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 55976994) has the molecular formula C23H22N2O4S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID55976994
Molecular FormulaC23H22N2O4S2
Molecular Weight454.57 g/mol
Exact Mass454.10
IUPAC Name[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccc5c(c4)OCCO5)s3)CC2)s1
InChIInChI=1S/C23H22N2O4S2/c1-15-2-5-20(30-15)22(26)24-8-10-25(11-9-24)23(27)21-7-6-19(31-21)16-3-4-17-18(14-16)29-13-12-28-17/h2-7,14H,8-13H2,1H3
InChIKeyJXDSSPPEHWOHGB-UHFFFAOYSA-N
XLogP4.15
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-morpholin-4-ylmethanone
CID 18105362
[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
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 36676092
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33004158
(5-methylthiophen-2-yl)-morpholin-4-ylmethanone
CID 59130289
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258549
(3-aminopiperidin-1-yl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone;hydrochloride
CID 119381036
4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715827
1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 55810094
[1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 55508135
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 30177792
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]methanone
CID 55806198

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]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 55976994) is [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccc5c(c4)OCCO5)s3)CC2)s1.
What is the InChIKey of [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is JXDSSPPEHWOHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S2/c1-15-2-5-20(30-15)22(26)24-8-10-25(11-9-24)23(27)21-7-6-19(31-21)16-3-4-17-18(14-16)29-13-12-28-17/h2-7,14H,8-13H2,1H3.
What are the key properties of [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 454.57 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 55976994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).