N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide

C22H25N3OS — CID 5069383

IUPACN-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
SMILESCc1ccc(Sc2cc(C(=O)NCCCN(C)C)c3ccccc3n2)cc1
InChIInChI=1S/C22H25N3OS/c1-16-9-11-17(12-10-16)27-21-15-19(18-7-4-5-8-20(18)24-21)22(26)23-13-6-14-25(2)3/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,23,26)
InChIKeyDCHIGJKFAJLWRP-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.38
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide

N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide (PubChem CID 5069383) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
PubChem CID5069383
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC NameN-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
SMILESCc1ccc(Sc2cc(C(=O)NCCCN(C)C)c3ccccc3n2)cc1
InChIInChI=1S/C22H25N3OS/c1-16-9-11-17(12-10-16)27-21-15-19(18-7-4-5-8-20(18)24-21)22(26)23-13-6-14-25(2)3/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,23,26)
InChIKeyDCHIGJKFAJLWRP-UHFFFAOYSA-N
XLogP4.38
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(dimethylamino)propyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide (CID 5069383) is N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide is Cc1ccc(Sc2cc(C(=O)NCCCN(C)C)c3ccccc3n2)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide?
The InChIKey is DCHIGJKFAJLWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-16-9-11-17(12-10-16)27-21-15-19(18-7-4-5-8-20(18)24-21)22(26)23-13-6-14-25(2)3/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,23,26).
What are the key properties of N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide?
N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 5069383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).