1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone

C25H32N2O2S — CID 7832052

IUPAC1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc4c(s3)CC[C@@H](C(C)(C)C)C4)CC2)cc1
InChIInChI=1S/C25H32N2O2S/c1-17(28)18-5-8-21(9-6-18)26-11-13-27(14-12-26)24(29)23-16-19-15-20(25(2,3)4)7-10-22(19)30-23/h5-6,8-9,16,20H,7,10-15H2,1-4H3/t20-/m1/s1
InChIKeyRYIRDUZTLWDZNZ-HXUWFJFHSA-N
MW424.61 g/mol
LogP5.06
Rot. Bonds3

About 1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 7832052) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is 1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone
PubChem CID7832052
Molecular FormulaC25H32N2O2S
Molecular Weight424.61 g/mol
Exact Mass424.22
IUPAC Name1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc4c(s3)CC[C@@H](C(C)(C)C)C4)CC2)cc1
InChIInChI=1S/C25H32N2O2S/c1-17(28)18-5-8-21(9-6-18)26-11-13-27(14-12-26)24(29)23-16-19-15-20(25(2,3)4)7-10-22(19)30-23/h5-6,8-9,16,20H,7,10-15H2,1-4H3/t20-/m1/s1
InChIKeyRYIRDUZTLWDZNZ-HXUWFJFHSA-N
XLogP5.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone with MolForge

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119519986
1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355111
1-[4-[4-(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 87048523
(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545985
1-[2-[4-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 60614245
(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 60604928
N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide
CID 60607349
N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]cyclohexanecarboxamide
CID 60597263
[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 2562324
1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide
CID 60601665
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 46565507

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone (CID 7832052) is 1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(s3)CC[C@@H](C(C)(C)C)C4)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is RYIRDUZTLWDZNZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H32N2O2S/c1-17(28)18-5-8-21(9-6-18)26-11-13-27(14-12-26)24(29)23-16-19-15-20(25(2,3)4)7-10-22(19)30-23/h5-6,8-9,16,20H,7,10-15H2,1-4H3/t20-/m1/s1.
What are the key properties of 1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 424.61 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 7832052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).