N-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide

C28H29N5OS — CID 90115885

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCN1CCN(c2ccc3cc(C(=O)Nc4cc(-c5cccs5)ccc4N)cnc3c2C2CC2)CC1
InChIInChI=1S/C28H29N5OS/c1-32-10-12-33(13-11-32)24-9-7-20-15-21(17-30-27(20)26(24)18-4-5-18)28(34)31-23-16-19(6-8-22(23)29)25-3-2-14-35-25/h2-3,6-9,14-18H,4-5,10-13,29H2,1H3,(H,31,34)
InChIKeyBZNLXJRZAQTRPI-UHFFFAOYSA-N
MW483.64 g/mol
LogP5.43
Rot. Bonds5

About N-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide (PubChem CID 90115885) has the molecular formula C28H29N5OS and a molecular weight of 483.64 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
PubChem CID90115885
Molecular FormulaC28H29N5OS
Molecular Weight483.64 g/mol
Exact Mass483.21
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCN1CCN(c2ccc3cc(C(=O)Nc4cc(-c5cccs5)ccc4N)cnc3c2C2CC2)CC1
InChIInChI=1S/C28H29N5OS/c1-32-10-12-33(13-11-32)24-9-7-20-15-21(17-30-27(20)26(24)18-4-5-18)28(34)31-23-16-19(6-8-22(23)29)25-3-2-14-35-25/h2-3,6-9,14-18H,4-5,10-13,29H2,1H3,(H,31,34)
InChIKeyBZNLXJRZAQTRPI-UHFFFAOYSA-N
XLogP5.43
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinoline-3-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-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide (CID 90115885) is N-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide is CN1CCN(c2ccc3cc(C(=O)Nc4cc(-c5cccs5)ccc4N)cnc3c2C2CC2)CC1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The InChIKey is BZNLXJRZAQTRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5OS/c1-32-10-12-33(13-11-32)24-9-7-20-15-21(17-30-27(20)26(24)18-4-5-18)28(34)31-23-16-19(6-8-22(23)29)25-3-2-14-35-25/h2-3,6-9,14-18H,4-5,10-13,29H2,1H3,(H,31,34).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide has a molecular weight of 483.64 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide is sourced from PubChem (CID 90115885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).