N-quinolin-3-yl-6-[(2-sulfanylacetyl)amino]hexanamide

C17H21N3O2S — CID 11151694

IUPACN-quinolin-3-yl-6-[(2-sulfanylacetyl)amino]hexanamide
SMILESO=C(CS)NCCCCCC(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C17H21N3O2S/c21-16(8-2-1-5-9-18-17(22)12-23)20-14-10-13-6-3-4-7-15(13)19-11-14/h3-4,6-7,10-11,23H,1-2,5,8-9,12H2,(H,18,22)(H,20,21)
InChIKeyZAHNHWZZDBRESG-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.78
Rot. Bonds8

About N-quinolin-3-yl-6-[(2-sulfanylacetyl)amino]hexanamide

N-quinolin-3-yl-6-[(2-sulfanylacetyl)amino]hexanamide (PubChem CID 11151694) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-quinolin-3-yl-6-[(2-sulfanylacetyl)amino]hexanamide.

Molecular Properties

Compound NameN-quinolin-3-yl-6-[(2-sulfanylacetyl)amino]hexanamide
PubChem CID11151694
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-quinolin-3-yl-6-[(2-sulfanylacetyl)amino]hexanamide
SMILESO=C(CS)NCCCCCC(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C17H21N3O2S/c21-16(8-2-1-5-9-18-17(22)12-23)20-14-10-13-6-3-4-7-15(13)19-11-14/h3-4,6-7,10-11,23H,1-2,5,8-9,12H2,(H,18,22)(H,20,21)
InChIKeyZAHNHWZZDBRESG-UHFFFAOYSA-N
XLogP2.78
TPSA71.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-quinolin-3-yl-6-[(2-sulfanylacetyl)amino]hexanamide?
The IUPAC name of N-quinolin-3-yl-6-[(2-sulfanylacetyl)amino]hexanamide (CID 11151694) is N-quinolin-3-yl-6-[(2-sulfanylacetyl)amino]hexanamide.
What is the SMILES notation for N-quinolin-3-yl-6-[(2-sulfanylacetyl)amino]hexanamide?
The canonical SMILES for N-quinolin-3-yl-6-[(2-sulfanylacetyl)amino]hexanamide is O=C(CS)NCCCCCC(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of N-quinolin-3-yl-6-[(2-sulfanylacetyl)amino]hexanamide?
The InChIKey is ZAHNHWZZDBRESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-16(8-2-1-5-9-18-17(22)12-23)20-14-10-13-6-3-4-7-15(13)19-11-14/h3-4,6-7,10-11,23H,1-2,5,8-9,12H2,(H,18,22)(H,20,21).
What are the key properties of N-quinolin-3-yl-6-[(2-sulfanylacetyl)amino]hexanamide?
N-quinolin-3-yl-6-[(2-sulfanylacetyl)amino]hexanamide has a molecular weight of 331.44 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-quinolin-3-yl-6-[(2-sulfanylacetyl)amino]hexanamide is sourced from PubChem (CID 11151694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).