N-[3-[benzyl(methyl)amino]propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-4-carboxamide

C24H25N5OS2 — CID 4150312

IUPACN-[3-[benzyl(methyl)amino]propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-4-carboxamide
SMILESCc1nnc(Sc2cc(C(=O)NCCCN(C)Cc3ccccc3)c3ccccc3n2)s1
InChIInChI=1S/C24H25N5OS2/c1-17-27-28-24(31-17)32-22-15-20(19-11-6-7-12-21(19)26-22)23(30)25-13-8-14-29(2)16-18-9-4-3-5-10-18/h3-7,9-12,15H,8,13-14,16H2,1-2H3,(H,25,30)
InChIKeyYMRQJQQOGHFIDE-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.80
Rot. Bonds9

About N-[3-[benzyl(methyl)amino]propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-4-carboxamide

N-[3-[benzyl(methyl)amino]propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-4-carboxamide (PubChem CID 4150312) has the molecular formula C24H25N5OS2 and a molecular weight of 463.63 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-4-carboxamide
PubChem CID4150312
Molecular FormulaC24H25N5OS2
Molecular Weight463.63 g/mol
Exact Mass463.15
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-4-carboxamide
SMILESCc1nnc(Sc2cc(C(=O)NCCCN(C)Cc3ccccc3)c3ccccc3n2)s1
InChIInChI=1S/C24H25N5OS2/c1-17-27-28-24(31-17)32-22-15-20(19-11-6-7-12-21(19)26-22)23(30)25-13-8-14-29(2)16-18-9-4-3-5-10-18/h3-7,9-12,15H,8,13-14,16H2,1-2H3,(H,25,30)
InChIKeyYMRQJQQOGHFIDE-UHFFFAOYSA-N
XLogP4.80
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-4-carboxamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-4-carboxamide (CID 4150312) is N-[3-[benzyl(methyl)amino]propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-4-carboxamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-4-carboxamide is Cc1nnc(Sc2cc(C(=O)NCCCN(C)Cc3ccccc3)c3ccccc3n2)s1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-4-carboxamide?
The InChIKey is YMRQJQQOGHFIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS2/c1-17-27-28-24(31-17)32-22-15-20(19-11-6-7-12-21(19)26-22)23(30)25-13-8-14-29(2)16-18-9-4-3-5-10-18/h3-7,9-12,15H,8,13-14,16H2,1-2H3,(H,25,30).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-4-carboxamide?
N-[3-[benzyl(methyl)amino]propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-4-carboxamide has a molecular weight of 463.63 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline-4-carboxamide is sourced from PubChem (CID 4150312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).