3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide

C21H21ClN2OS — CID 1243558

IUPAC3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(CN2CCCCC2)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H21ClN2OS/c22-19-17-6-2-3-7-18(17)26-20(19)21(25)23-16-10-8-15(9-11-16)14-24-12-4-1-5-13-24/h2-3,6-11H,1,4-5,12-14H2,(H,23,25)
InChIKeyIREMMGYZUAXEPM-UHFFFAOYSA-N
MW384.93 g/mol
LogP5.79
Rot. Bonds4

About 3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 1243558) has the molecular formula C21H21ClN2OS and a molecular weight of 384.93 g/mol. Its IUPAC name is 3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID1243558
Molecular FormulaC21H21ClN2OS
Molecular Weight384.93 g/mol
Exact Mass384.11
IUPAC Name3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(CN2CCCCC2)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H21ClN2OS/c22-19-17-6-2-3-7-18(17)26-20(19)21(25)23-16-10-8-15(9-11-16)14-24-12-4-1-5-13-24/h2-3,6-11H,1,4-5,12-14H2,(H,23,25)
InChIKeyIREMMGYZUAXEPM-UHFFFAOYSA-N
XLogP5.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.93
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide (CID 1243558) is 3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(CN2CCCCC2)cc1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IREMMGYZUAXEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2OS/c22-19-17-6-2-3-7-18(17)26-20(19)21(25)23-16-10-8-15(9-11-16)14-24-12-4-1-5-13-24/h2-3,6-11H,1,4-5,12-14H2,(H,23,25).
What are the key properties of 3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 384.93 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1243558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).