N-[3-(4-benzylpiperidin-1-yl)propyl]-4-chlorothieno[3,2-c]quinoline-2-carboxamide

C27H28ClN3OS — CID 44522337

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]-4-chlorothieno[3,2-c]quinoline-2-carboxamide
SMILESO=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc2c(Cl)nc3ccccc3c2s1
InChIInChI=1S/C27H28ClN3OS/c28-26-22-18-24(33-25(22)21-9-4-5-10-23(21)30-26)27(32)29-13-6-14-31-15-11-20(12-16-31)17-19-7-2-1-3-8-19/h1-5,7-10,18,20H,6,11-17H2,(H,29,32)
InChIKeyAIANEUQNIHLQGJ-UHFFFAOYSA-N
MW478.06 g/mol
LogP6.18
Rot. Bonds7

About N-[3-(4-benzylpiperidin-1-yl)propyl]-4-chlorothieno[3,2-c]quinoline-2-carboxamide

N-[3-(4-benzylpiperidin-1-yl)propyl]-4-chlorothieno[3,2-c]quinoline-2-carboxamide (PubChem CID 44522337) has the molecular formula C27H28ClN3OS and a molecular weight of 478.06 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-4-chlorothieno[3,2-c]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]-4-chlorothieno[3,2-c]quinoline-2-carboxamide
PubChem CID44522337
Molecular FormulaC27H28ClN3OS
Molecular Weight478.06 g/mol
Exact Mass477.16
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]-4-chlorothieno[3,2-c]quinoline-2-carboxamide
SMILESO=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc2c(Cl)nc3ccccc3c2s1
InChIInChI=1S/C27H28ClN3OS/c28-26-22-18-24(33-25(22)21-9-4-5-10-23(21)30-26)27(32)29-13-6-14-31-15-11-20(12-16-31)17-19-7-2-1-3-8-19/h1-5,7-10,18,20H,6,11-17H2,(H,29,32)
InChIKeyAIANEUQNIHLQGJ-UHFFFAOYSA-N
XLogP6.18
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.06
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(4-benzylpiperidin-1-yl)propyl]-4-chlorothieno[3,2-c]quinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-chlorothieno[3,2-c]quinoline-2-carboxamide?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-chlorothieno[3,2-c]quinoline-2-carboxamide (CID 44522337) is N-[3-(4-benzylpiperidin-1-yl)propyl]-4-chlorothieno[3,2-c]quinoline-2-carboxamide.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)propyl]-4-chlorothieno[3,2-c]quinoline-2-carboxamide?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-4-chlorothieno[3,2-c]quinoline-2-carboxamide is O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc2c(Cl)nc3ccccc3c2s1.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-chlorothieno[3,2-c]quinoline-2-carboxamide?
The InChIKey is AIANEUQNIHLQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3OS/c28-26-22-18-24(33-25(22)21-9-4-5-10-23(21)30-26)27(32)29-13-6-14-31-15-11-20(12-16-31)17-19-7-2-1-3-8-19/h1-5,7-10,18,20H,6,11-17H2,(H,29,32).
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-chlorothieno[3,2-c]quinoline-2-carboxamide?
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-chlorothieno[3,2-c]quinoline-2-carboxamide has a molecular weight of 478.06 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperidin-1-yl)propyl]-4-chlorothieno[3,2-c]quinoline-2-carboxamide is sourced from PubChem (CID 44522337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).