N-(1-benzylpiperidin-4-yl)-2-methyl-8-thiophen-2-ylquinoline-4-carboxamide

C27H27N3OS — CID 46383060

IUPACN-(1-benzylpiperidin-4-yl)-2-methyl-8-thiophen-2-ylquinoline-4-carboxamide
SMILESCc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c2cccc(-c3cccs3)c2n1
InChIInChI=1S/C27H27N3OS/c1-19-17-24(22-9-5-10-23(26(22)28-19)25-11-6-16-32-25)27(31)29-21-12-14-30(15-13-21)18-20-7-3-2-4-8-20/h2-11,16-17,21H,12-15,18H2,1H3,(H,29,31)
InChIKeyCRHRFWVVWCEEKU-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.67
Rot. Bonds5

About N-(1-benzylpiperidin-4-yl)-2-methyl-8-thiophen-2-ylquinoline-4-carboxamide

N-(1-benzylpiperidin-4-yl)-2-methyl-8-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 46383060) has the molecular formula C27H27N3OS and a molecular weight of 441.60 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-methyl-8-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-methyl-8-thiophen-2-ylquinoline-4-carboxamide
PubChem CID46383060
Molecular FormulaC27H27N3OS
Molecular Weight441.60 g/mol
Exact Mass441.19
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-methyl-8-thiophen-2-ylquinoline-4-carboxamide
SMILESCc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c2cccc(-c3cccs3)c2n1
InChIInChI=1S/C27H27N3OS/c1-19-17-24(22-9-5-10-23(26(22)28-19)25-11-6-16-32-25)27(31)29-21-12-14-30(15-13-21)18-20-7-3-2-4-8-20/h2-11,16-17,21H,12-15,18H2,1H3,(H,29,31)
InChIKeyCRHRFWVVWCEEKU-UHFFFAOYSA-N
XLogP5.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-methyl-8-thiophen-2-ylquinoline-4-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-methyl-8-thiophen-2-ylquinoline-4-carboxamide (CID 46383060) is N-(1-benzylpiperidin-4-yl)-2-methyl-8-thiophen-2-ylquinoline-4-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-methyl-8-thiophen-2-ylquinoline-4-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-methyl-8-thiophen-2-ylquinoline-4-carboxamide is Cc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c2cccc(-c3cccs3)c2n1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-methyl-8-thiophen-2-ylquinoline-4-carboxamide?
The InChIKey is CRHRFWVVWCEEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3OS/c1-19-17-24(22-9-5-10-23(26(22)28-19)25-11-6-16-32-25)27(31)29-21-12-14-30(15-13-21)18-20-7-3-2-4-8-20/h2-11,16-17,21H,12-15,18H2,1H3,(H,29,31).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-methyl-8-thiophen-2-ylquinoline-4-carboxamide?
N-(1-benzylpiperidin-4-yl)-2-methyl-8-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-methyl-8-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 46383060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).