(5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone

C18H19BrN2O2S — CID 39641838

IUPAC(5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1csc(Br)c1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C18H19BrN2O2S/c19-17-10-15(12-24-17)18(22)21-6-4-20(5-7-21)11-13-1-2-16-14(9-13)3-8-23-16/h1-2,9-10,12H,3-8,11H2
InChIKeyHRJJPKZMVNMZCA-UHFFFAOYSA-N
MW407.33 g/mol
LogP3.40
Rot. Bonds3

About (5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone

(5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone (PubChem CID 39641838) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is (5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
PubChem CID39641838
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name(5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1csc(Br)c1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C18H19BrN2O2S/c19-17-10-15(12-24-17)18(22)21-6-4-20(5-7-21)11-13-1-2-16-14(9-13)3-8-23-16/h1-2,9-10,12H,3-8,11H2
InChIKeyHRJJPKZMVNMZCA-UHFFFAOYSA-N
XLogP3.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanyl-4-pyridinyl)methanone
CID 55996214
[4-(difluoromethylsulfanyl)phenyl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 30946750
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone
CID 56814548
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone;hydrochloride
CID 45479147
(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 56559612
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 31608304
[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 17418125
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 37211741
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 8968454
2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 119906302
methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 46655845
methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone (CID 39641838) is (5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone is O=C(c1csc(Br)c1)N1CCN(Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of (5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is HRJJPKZMVNMZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c19-17-10-15(12-24-17)18(22)21-6-4-20(5-7-21)11-13-1-2-16-14(9-13)3-8-23-16/h1-2,9-10,12H,3-8,11H2.
What are the key properties of (5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone?
(5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 407.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 39641838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).