6-(butylsulfamoyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-thiophen-2-ylquinoline-4-carboxamide

C28H38N4O3S2 — CID 98366221

IUPAC6-(butylsulfamoyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-thiophen-2-ylquinoline-4-carboxamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(-c3cccs3)cc(C(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)c2c1
InChIInChI=1S/C28H38N4O3S2/c1-4-5-12-30-37(34,35)22-9-10-25-23(16-22)24(17-26(31-25)27-8-6-14-36-27)28(33)29-11-7-13-32-18-20(2)15-21(3)19-32/h6,8-10,14,16-17,20-21,30H,4-5,7,11-13,15,18-19H2,1-3H3,(H,29,33)/t20-,21-/m1/s1
InChIKeyDLEFYVSGRCYCHD-NHCUHLMSSA-N
MW542.77 g/mol
LogP5.14
Rot. Bonds11

About 6-(butylsulfamoyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-thiophen-2-ylquinoline-4-carboxamide

6-(butylsulfamoyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 98366221) has the molecular formula C28H38N4O3S2 and a molecular weight of 542.77 g/mol. Its IUPAC name is 6-(butylsulfamoyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound Name6-(butylsulfamoyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-thiophen-2-ylquinoline-4-carboxamide
PubChem CID98366221
Molecular FormulaC28H38N4O3S2
Molecular Weight542.77 g/mol
Exact Mass542.24
IUPAC Name6-(butylsulfamoyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-thiophen-2-ylquinoline-4-carboxamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(-c3cccs3)cc(C(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)c2c1
InChIInChI=1S/C28H38N4O3S2/c1-4-5-12-30-37(34,35)22-9-10-25-23(16-22)24(17-26(31-25)27-8-6-14-36-27)28(33)29-11-7-13-32-18-20(2)15-21(3)19-32/h6,8-10,14,16-17,20-21,30H,4-5,7,11-13,15,18-19H2,1-3H3,(H,29,33)/t20-,21-/m1/s1
InChIKeyDLEFYVSGRCYCHD-NHCUHLMSSA-N
XLogP5.14
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(butylsulfamoyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-thiophen-2-ylquinoline-4-carboxamide with MolForge

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Related Compounds

N-(3-methylbutyl)-2-thien-2-ylquinoline-4-carboxamide
CID 4227699
N-[2-(diethylamino)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 2052939
N-[4-(quinolin-2-yl)phenyl]-1-(thiophene-2-sulfonyl)piperidine-4-carboxamide
CID 25188506
N-(1,1-dioxothiolan-3-yl)-2-phenylquinoline-4-carboxamide
CID 4589156
3-methyl-2-(4-methylphenyl)-N-(thiophen-2-ylmethyl)quinoline-4-carboxamide
CID 1011328
N-[4-(acetylsulfamoyl)phenyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 1222926
N-[3-(dimethylamino)propyl]-2-(thiophen-2-yl)quinoline-4-carboxamide
CID 2090061
N-[2-(dimethylamino)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 2351889
N-(2-pyrrolidin-1-ylethyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 42749430
N-[2-(diethylamino)ethyl]-2-thiophen-3-ylquinoline-4-carboxamide
CID 155511608
N-propan-2-yl-2-thiophen-2-ylquinoline-4-carboxamide
CID 673634
N-butan-2-yl-2-thiophen-2-ylquinoline-4-carboxamide
CID 4337674

Frequently Asked Questions

What is the IUPAC name of 6-(butylsulfamoyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-thiophen-2-ylquinoline-4-carboxamide?
The IUPAC name of 6-(butylsulfamoyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-thiophen-2-ylquinoline-4-carboxamide (CID 98366221) is 6-(butylsulfamoyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-thiophen-2-ylquinoline-4-carboxamide.
What is the SMILES notation for 6-(butylsulfamoyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-thiophen-2-ylquinoline-4-carboxamide?
The canonical SMILES for 6-(butylsulfamoyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-thiophen-2-ylquinoline-4-carboxamide is CCCCNS(=O)(=O)c1ccc2nc(-c3cccs3)cc(C(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)c2c1.
What is the InChIKey of 6-(butylsulfamoyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-thiophen-2-ylquinoline-4-carboxamide?
The InChIKey is DLEFYVSGRCYCHD-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H38N4O3S2/c1-4-5-12-30-37(34,35)22-9-10-25-23(16-22)24(17-26(31-25)27-8-6-14-36-27)28(33)29-11-7-13-32-18-20(2)15-21(3)19-32/h6,8-10,14,16-17,20-21,30H,4-5,7,11-13,15,18-19H2,1-3H3,(H,29,33)/t20-,21-/m1/s1.
What are the key properties of 6-(butylsulfamoyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-thiophen-2-ylquinoline-4-carboxamide?
6-(butylsulfamoyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 542.77 g/mol, XLogP of 5.14, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylsulfamoyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 98366221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).