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

C28H31N3O3S — CID 46637403

IUPAC[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)c(N2CCOCC2)s1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C28H31N3O3S/c32-27(30-11-9-29(10-12-30)20-21-6-7-25-23(18-21)8-15-34-25)26-19-24(22-4-2-1-3-5-22)28(35-26)31-13-16-33-17-14-31/h1-7,18-19H,8-17,20H2
InChIKeyHHVREGFEBJMENN-UHFFFAOYSA-N
MW489.64 g/mol
LogP4.14
Rot. Bonds5

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

[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone (PubChem CID 46637403) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
PubChem CID46637403
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)c(N2CCOCC2)s1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C28H31N3O3S/c32-27(30-11-9-29(10-12-30)20-21-6-7-25-23(18-21)8-15-34-25)26-19-24(22-4-2-1-3-5-22)28(35-26)31-13-16-33-17-14-31/h1-7,18-19H,8-17,20H2
InChIKeyHHVREGFEBJMENN-UHFFFAOYSA-N
XLogP4.14
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzylpiperazin-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
CID 24513631
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone;hydrochloride
CID 45479147
azetidin-1-yl-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
CID 24515046
[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]-[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
[4-(3-methylphenyl)piperazin-1-yl]-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
CID 25398433
[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 17418125
(4-methoxypiperidin-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
CID 55480219
(4-phenyl-5-piperidin-1-ylthiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 20940464
(4-methylsulfonyl-1,4-diazepan-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
CID 24667301
(5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 39641838

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone?
The IUPAC name of [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone (CID 46637403) is [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone.
What is the SMILES notation for [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone?
The canonical SMILES for [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone is O=C(c1cc(-c2ccccc2)c(N2CCOCC2)s1)N1CCN(Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone?
The InChIKey is HHVREGFEBJMENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c32-27(30-11-9-29(10-12-30)20-21-6-7-25-23(18-21)8-15-34-25)26-19-24(22-4-2-1-3-5-22)28(35-26)31-13-16-33-17-14-31/h1-7,18-19H,8-17,20H2.
What are the key properties of [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone?
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone has a molecular weight of 489.64 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone is sourced from PubChem (CID 46637403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).