4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile

C30H29N3O3S — CID 92820372

IUPAC4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
SMILESCOc1cccc([C@H](CN2CCN(C(=O)c3cc4ccccc4s3)CC2)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C30H29N3O3S/c1-35-26-7-4-6-24(17-26)27(36-21-23-11-9-22(19-31)10-12-23)20-32-13-15-33(16-14-32)30(34)29-18-25-5-2-3-8-28(25)37-29/h2-12,17-18,27H,13-16,20-21H2,1H3/t27-/m0/s1
InChIKeyBFANZKIAJBRRBQ-MHZLTWQESA-N
MW511.65 g/mol
LogP5.50
Rot. Bonds8

About 4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile

4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile (PubChem CID 92820372) has the molecular formula C30H29N3O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is 4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
PubChem CID92820372
Molecular FormulaC30H29N3O3S
Molecular Weight511.65 g/mol
Exact Mass511.19
IUPAC Name4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
SMILESCOc1cccc([C@H](CN2CCN(C(=O)c3cc4ccccc4s3)CC2)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C30H29N3O3S/c1-35-26-7-4-6-24(17-26)27(36-21-23-11-9-22(19-31)10-12-23)20-32-13-15-33(16-14-32)30(34)29-18-25-5-2-3-8-28(25)37-29/h2-12,17-18,27H,13-16,20-21H2,1H3/t27-/m0/s1
InChIKeyBFANZKIAJBRRBQ-MHZLTWQESA-N
XLogP5.50
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(1R)-2-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771243
4-[[(1R)-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772172
4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772239
4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771254
methyl 4-[4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-4-oxobutanoate
CID 46090358
4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 46092437
N-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 92771149
N-[(2-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 93017286
(3-chloro-1-benzothiophen-2-yl)-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 98284836
4-[[(1S)-1-(3-methoxyphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzonitrile
CID 98333518
methyl 4-[[(1S)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772055
4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 98379540

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
The IUPAC name of 4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile (CID 92820372) is 4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile is COc1cccc([C@H](CN2CCN(C(=O)c3cc4ccccc4s3)CC2)OCc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
The InChIKey is BFANZKIAJBRRBQ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29N3O3S/c1-35-26-7-4-6-24(17-26)27(36-21-23-11-9-22(19-31)10-12-23)20-32-13-15-33(16-14-32)30(34)29-18-25-5-2-3-8-28(25)37-29/h2-12,17-18,27H,13-16,20-21H2,1H3/t27-/m0/s1.
What are the key properties of 4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile?
4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile has a molecular weight of 511.65 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile is sourced from PubChem (CID 92820372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).