N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide

C27H36N4OS — CID 22195321

IUPACN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
SMILESCc1ccccc1CN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)CC1
InChIInChI=1S/C27H36N4OS/c1-19-7-5-6-8-20(19)17-30-11-13-31(14-12-30)18-25(32)29-26-23(16-28)22-10-9-21(27(2,3)4)15-24(22)33-26/h5-8,21H,9-15,17-18H2,1-4H3,(H,29,32)
InChIKeyXBJYFUWAMYNCES-UHFFFAOYSA-N
MW464.68 g/mol
LogP4.84
Rot. Bonds5

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 22195321) has the molecular formula C27H36N4OS and a molecular weight of 464.68 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID22195321
Molecular FormulaC27H36N4OS
Molecular Weight464.68 g/mol
Exact Mass464.26
IUPAC NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
SMILESCc1ccccc1CN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)CC1
InChIInChI=1S/C27H36N4OS/c1-19-7-5-6-8-20(19)17-30-11-13-31(14-12-30)18-25(32)29-26-23(16-28)22-10-9-21(27(2,3)4)15-24(22)33-26/h5-8,21H,9-15,17-18H2,1-4H3,(H,29,32)
InChIKeyXBJYFUWAMYNCES-UHFFFAOYSA-N
XLogP4.84
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetamide
CID 22194842
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 2231176
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide
CID 2056584
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propylpiperazin-1-yl)acetamide
CID 29055839
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 22200655
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
CID 1221226
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3604497
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6363865
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide
CID 3900815
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 71904534
1-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 177230191
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloropropanamide
CID 5140936

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide (CID 22195321) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide is Cc1ccccc1CN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)CC1.
What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is XBJYFUWAMYNCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4OS/c1-19-7-5-6-8-20(19)17-30-11-13-31(14-12-30)18-25(32)29-26-23(16-28)22-10-9-21(27(2,3)4)15-24(22)33-26/h5-8,21H,9-15,17-18H2,1-4H3,(H,29,32).
What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide?
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 464.68 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 22195321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).