N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]thiophene-2-carboxamide

C27H27N3O5S — CID 26397490

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cccs3)cc12
InChIInChI=1S/C27H27N3O5S/c1-29(2)26-18(13-19-20(32-3)9-10-22(33-4)25(19)28-26)15-30(27(31)24-6-5-11-36-24)14-17-7-8-21-23(12-17)35-16-34-21/h5-13H,14-16H2,1-4H3
InChIKeyGHBXKAYILAGDIN-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.95
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]thiophene-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 26397490) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]thiophene-2-carboxamide
PubChem CID26397490
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cccs3)cc12
InChIInChI=1S/C27H27N3O5S/c1-29(2)26-18(13-19-20(32-3)9-10-22(33-4)25(19)28-26)15-30(27(31)24-6-5-11-36-24)14-17-7-8-21-23(12-17)35-16-34-21/h5-13H,14-16H2,1-4H3
InChIKeyGHBXKAYILAGDIN-UHFFFAOYSA-N
XLogP4.95
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]thiophene-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

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methylthiophene-2-carboxamide
CID 26336566
4-acetamido-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 118758559
N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 28640566
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 45249608
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]oxolane-2-carboxamide
CID 42460475
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethoxy-N-methylbenzamide
CID 110753656
N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
CID 26343354
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(thiophene-2-carbonyl)benzamide
CID 51190159
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 45204175
N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 27863807
N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-(2-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 26397869
N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 3216993

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]thiophene-2-carboxamide (CID 26397490) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]thiophene-2-carboxamide is COc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cccs3)cc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is GHBXKAYILAGDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-29(2)26-18(13-19-20(32-3)9-10-22(33-4)25(19)28-26)15-30(27(31)24-6-5-11-36-24)14-17-7-8-21-23(12-17)35-16-34-21/h5-13H,14-16H2,1-4H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]thiophene-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 26397490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).