N-phenyl-5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophene-2-carboxamide

C25H23N3O2S — CID 44526918

IUPACN-phenyl-5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophene-2-carboxamide
SMILESO=C(Nc1ccccc1)c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)s1
InChIInChI=1S/C25H23N3O2S/c29-25(28-19-4-2-1-3-5-19)24-7-6-23(31-24)21-14-17-8-11-27-16-18(17)15-22(21)30-20-9-12-26-13-10-20/h1-8,11,14-16,20,26H,9-10,12-13H2,(H,28,29)
InChIKeyKDGAYIQHBSZFAC-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.35
Rot. Bonds5

About N-phenyl-5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophene-2-carboxamide

N-phenyl-5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophene-2-carboxamide (PubChem CID 44526918) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-phenyl-5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-phenyl-5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophene-2-carboxamide
PubChem CID44526918
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-phenyl-5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophene-2-carboxamide
SMILESO=C(Nc1ccccc1)c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)s1
InChIInChI=1S/C25H23N3O2S/c29-25(28-19-4-2-1-3-5-19)24-7-6-23(31-24)21-14-17-8-11-27-16-18(17)15-22(21)30-20-9-12-26-13-10-20/h1-8,11,14-16,20,26H,9-10,12-13H2,(H,28,29)
InChIKeyKDGAYIQHBSZFAC-UHFFFAOYSA-N
XLogP5.35
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophene-2-carboxamide?
The IUPAC name of N-phenyl-5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophene-2-carboxamide (CID 44526918) is N-phenyl-5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-phenyl-5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophene-2-carboxamide?
The canonical SMILES for N-phenyl-5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophene-2-carboxamide is O=C(Nc1ccccc1)c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)s1.
What is the InChIKey of N-phenyl-5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophene-2-carboxamide?
The InChIKey is KDGAYIQHBSZFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c29-25(28-19-4-2-1-3-5-19)24-7-6-23(31-24)21-14-17-8-11-27-16-18(17)15-22(21)30-20-9-12-26-13-10-20/h1-8,11,14-16,20,26H,9-10,12-13H2,(H,28,29).
What are the key properties of N-phenyl-5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophene-2-carboxamide?
N-phenyl-5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophene-2-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-5-(7-piperidin-4-yloxyisoquinolin-6-yl)thiophene-2-carboxamide is sourced from PubChem (CID 44526918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).