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

C22H25ClN4OS — CID 3366877

IUPACN-[2-(4-chlorophenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide
SMILESO=C(CCCCCNc1nc(=S)[nH]c2ccccc12)NCCc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN4OS/c23-17-11-9-16(10-12-17)13-15-24-20(28)8-2-1-5-14-25-21-18-6-3-4-7-19(18)26-22(29)27-21/h3-4,6-7,9-12H,1-2,5,8,13-15H2,(H,24,28)(H2,25,26,27,29)
InChIKeyLSXSGIVZPJMQNP-UHFFFAOYSA-N
MW428.99 g/mol
LogP5.28
Rot. Bonds10

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

N-[2-(4-chlorophenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide (PubChem CID 3366877) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide
PubChem CID3366877
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide
SMILESO=C(CCCCCNc1nc(=S)[nH]c2ccccc12)NCCc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN4OS/c23-17-11-9-16(10-12-17)13-15-24-20(28)8-2-1-5-14-25-21-18-6-3-4-7-19(18)26-22(29)27-21/h3-4,6-7,9-12H,1-2,5,8,13-15H2,(H,24,28)(H2,25,26,27,29)
InChIKeyLSXSGIVZPJMQNP-UHFFFAOYSA-N
XLogP5.28
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.99
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(4-chlorophenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide (CID 3366877) is N-[2-(4-chlorophenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide is O=C(CCCCCNc1nc(=S)[nH]c2ccccc12)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide?
The InChIKey is LSXSGIVZPJMQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c23-17-11-9-16(10-12-17)13-15-24-20(28)8-2-1-5-14-25-21-18-6-3-4-7-19(18)26-22(29)27-21/h3-4,6-7,9-12H,1-2,5,8,13-15H2,(H,24,28)(H2,25,26,27,29).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide?
N-[2-(4-chlorophenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide has a molecular weight of 428.99 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide is sourced from PubChem (CID 3366877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).