5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1-benzothiophene-2-carboxamide

C25H30N2OS — CID 164889338

IUPAC5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2ccc3sc(C(=O)NCC4CCNCC4)cc3c2)cc1
InChIInChI=1S/C25H30N2OS/c1-25(2,3)21-7-4-18(5-8-21)19-6-9-22-20(14-19)15-23(29-22)24(28)27-16-17-10-12-26-13-11-17/h4-9,14-15,17,26H,10-13,16H2,1-3H3,(H,27,28)
InChIKeyCRTNJGCENGXQLV-UHFFFAOYSA-N
MW406.60 g/mol
LogP5.60
Rot. Bonds4

About 5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1-benzothiophene-2-carboxamide

5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 164889338) has the molecular formula C25H30N2OS and a molecular weight of 406.60 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID164889338
Molecular FormulaC25H30N2OS
Molecular Weight406.60 g/mol
Exact Mass406.21
IUPAC Name5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2ccc3sc(C(=O)NCC4CCNCC4)cc3c2)cc1
InChIInChI=1S/C25H30N2OS/c1-25(2,3)21-7-4-18(5-8-21)19-6-9-22-20(14-19)15-23(29-22)24(28)27-16-17-10-12-26-13-11-17/h4-9,14-15,17,26H,10-13,16H2,1-3H3,(H,27,28)
InChIKeyCRTNJGCENGXQLV-UHFFFAOYSA-N
XLogP5.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.60
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1-benzothiophene-2-carboxamide (CID 164889338) is 5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1-benzothiophene-2-carboxamide is CC(C)(C)c1ccc(-c2ccc3sc(C(=O)NCC4CCNCC4)cc3c2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is CRTNJGCENGXQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2OS/c1-25(2,3)21-7-4-18(5-8-21)19-6-9-22-20(14-19)15-23(29-22)24(28)27-16-17-10-12-26-13-11-17/h4-9,14-15,17,26H,10-13,16H2,1-3H3,(H,27,28).
What are the key properties of 5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 406.60 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 164889338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).