3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide

C26H29N3OS — CID 54375494

IUPAC3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide
SMILESCCCC(C)N1CCC(c2csc3ccc(NC(=O)c4cccc(C#N)c4)cc23)CC1
InChIInChI=1S/C26H29N3OS/c1-3-5-18(2)29-12-10-20(11-13-29)24-17-31-25-9-8-22(15-23(24)25)28-26(30)21-7-4-6-19(14-21)16-27/h4,6-9,14-15,17-18,20H,3,5,10-13H2,1-2H3,(H,28,30)
InChIKeyUWEZYCGCWZMJPY-UHFFFAOYSA-N
MW431.61 g/mol
LogP6.39
Rot. Bonds6

About 3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide

3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide (PubChem CID 54375494) has the molecular formula C26H29N3OS and a molecular weight of 431.61 g/mol. Its IUPAC name is 3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide
PubChem CID54375494
Molecular FormulaC26H29N3OS
Molecular Weight431.61 g/mol
Exact Mass431.20
IUPAC Name3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide
SMILESCCCC(C)N1CCC(c2csc3ccc(NC(=O)c4cccc(C#N)c4)cc23)CC1
InChIInChI=1S/C26H29N3OS/c1-3-5-18(2)29-12-10-20(11-13-29)24-17-31-25-9-8-22(15-23(24)25)28-26(30)21-7-4-6-19(14-21)16-27/h4,6-9,14-15,17-18,20H,3,5,10-13H2,1-2H3,(H,28,30)
InChIKeyUWEZYCGCWZMJPY-UHFFFAOYSA-N
XLogP6.39
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.61
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-acetylphenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]urea;3-phenylpropanoic acid
CID 19064560
2-ethyl-N-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]benzamide
CID 19064722
3-(1-ethylpiperidin-4-yl)-1-benzothiophene-5-carbonitrile
CID 18797476
tert-butyl 4-[5-[(3-cyanobenzoyl)amino]-1-methylindol-3-yl]piperidine-1-carboxylate
CID 131746026
propyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate
CID 54476294
3-cyano-N-(4-propoxyphenyl)benzamide
CID 62328524
3-cyano-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzamide
CID 69182070
3-cyano-N-[(1R)-1-cyclopropylethyl]benzamide
CID 51547055
3-cyano-N-[(1S)-1-cyclopropylethyl]benzamide
CID 51547056
3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109057385
3-cyano-N-[(1-ethylpyrrolidin-3-yl)methyl]benzamide
CID 54927964
3-cyano-N-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]phenyl]benzamide
CID 71869671

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide?
The IUPAC name of 3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide (CID 54375494) is 3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide?
The canonical SMILES for 3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide is CCCC(C)N1CCC(c2csc3ccc(NC(=O)c4cccc(C#N)c4)cc23)CC1.
What is the InChIKey of 3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide?
The InChIKey is UWEZYCGCWZMJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3OS/c1-3-5-18(2)29-12-10-20(11-13-29)24-17-31-25-9-8-22(15-23(24)25)28-26(30)21-7-4-6-19(14-21)16-27/h4,6-9,14-15,17-18,20H,3,5,10-13H2,1-2H3,(H,28,30).
What are the key properties of 3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide?
3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide has a molecular weight of 431.61 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide is sourced from PubChem (CID 54375494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).