N-[(4-methoxyphenyl)methyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide

C22H26N4O2S — CID 3366873

IUPACN-[(4-methoxyphenyl)methyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide
SMILESCOc1ccc(CNC(=O)CCCCCNc2nc(=S)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H26N4O2S/c1-28-17-12-10-16(11-13-17)15-24-20(27)9-3-2-6-14-23-21-18-7-4-5-8-19(18)25-22(29)26-21/h4-5,7-8,10-13H,2-3,6,9,14-15H2,1H3,(H,24,27)(H2,23,25,26,29)
InChIKeyXFZULAAKMPJGHT-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.59
Rot. Bonds10

About N-[(4-methoxyphenyl)methyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide

N-[(4-methoxyphenyl)methyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide (PubChem CID 3366873) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide
PubChem CID3366873
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[(4-methoxyphenyl)methyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide
SMILESCOc1ccc(CNC(=O)CCCCCNc2nc(=S)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H26N4O2S/c1-28-17-12-10-16(11-13-17)15-24-20(27)9-3-2-6-14-23-21-18-7-4-5-8-19(18)25-22(29)26-21/h4-5,7-8,10-13H,2-3,6,9,14-15H2,1H3,(H,24,27)(H2,23,25,26,29)
InChIKeyXFZULAAKMPJGHT-UHFFFAOYSA-N
XLogP4.59
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide (CID 3366873) is N-[(4-methoxyphenyl)methyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide is COc1ccc(CNC(=O)CCCCCNc2nc(=S)[nH]c3ccccc23)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide?
The InChIKey is XFZULAAKMPJGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-28-17-12-10-16(11-13-17)15-24-20(27)9-3-2-6-14-23-21-18-7-4-5-8-19(18)25-22(29)26-21/h4-5,7-8,10-13H,2-3,6,9,14-15H2,1H3,(H,24,27)(H2,23,25,26,29).
What are the key properties of N-[(4-methoxyphenyl)methyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide?
N-[(4-methoxyphenyl)methyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide has a molecular weight of 410.54 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide is sourced from PubChem (CID 3366873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).