3,4-dichloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C26H23Cl2N3OS — CID 71451505

IUPAC3,4-dichloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2cccc(Cl)c2c1Cl)N(Cc1cccc(-c2ccncc2)c1)C1CCNCC1
InChIInChI=1S/C26H23Cl2N3OS/c27-21-5-2-6-22-23(21)24(28)25(33-22)26(32)31(20-9-13-30-14-10-20)16-17-3-1-4-19(15-17)18-7-11-29-12-8-18/h1-8,11-12,15,20,30H,9-10,13-14,16H2
InChIKeyVQGMZWCODGHWCB-UHFFFAOYSA-N
MW496.46 g/mol
LogP6.66
Rot. Bonds5

About 3,4-dichloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

3,4-dichloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 71451505) has the molecular formula C26H23Cl2N3OS and a molecular weight of 496.46 g/mol. Its IUPAC name is 3,4-dichloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID71451505
Molecular FormulaC26H23Cl2N3OS
Molecular Weight496.46 g/mol
Exact Mass495.09
IUPAC Name3,4-dichloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2cccc(Cl)c2c1Cl)N(Cc1cccc(-c2ccncc2)c1)C1CCNCC1
InChIInChI=1S/C26H23Cl2N3OS/c27-21-5-2-6-22-23(21)24(28)25(33-22)26(32)31(20-9-13-30-14-10-20)16-17-3-1-4-19(15-17)18-7-11-29-12-8-18/h1-8,11-12,15,20,30H,9-10,13-14,16H2
InChIKeyVQGMZWCODGHWCB-UHFFFAOYSA-N
XLogP6.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.46
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4-dichloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 71451505) is 3,4-dichloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4-dichloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is O=C(c1sc2cccc(Cl)c2c1Cl)N(Cc1cccc(-c2ccncc2)c1)C1CCNCC1.
What is the InChIKey of 3,4-dichloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VQGMZWCODGHWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3OS/c27-21-5-2-6-22-23(21)24(28)25(33-22)26(32)31(20-9-13-30-14-10-20)16-17-3-1-4-19(15-17)18-7-11-29-12-8-18/h1-8,11-12,15,20,30H,9-10,13-14,16H2.
What are the key properties of 3,4-dichloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3,4-dichloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 496.46 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-piperidin-4-yl-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71451505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).