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

C24H21ClN4OS — CID 4108526

IUPACN-[2-(4-chlorophenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc(CNc2nc(=S)[nH]c3ccccc23)cc1
InChIInChI=1S/C24H21ClN4OS/c25-19-11-7-16(8-12-19)13-14-26-23(30)18-9-5-17(6-10-18)15-27-22-20-3-1-2-4-21(20)28-24(31)29-22/h1-12H,13-15H2,(H,26,30)(H2,27,28,29,31)
InChIKeySYQMJBRFJZCZSJ-UHFFFAOYSA-N
MW448.98 g/mol
LogP5.53
Rot. Bonds7

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

N-[2-(4-chlorophenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide (PubChem CID 4108526) has the molecular formula C24H21ClN4OS and a molecular weight of 448.98 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide
PubChem CID4108526
Molecular FormulaC24H21ClN4OS
Molecular Weight448.98 g/mol
Exact Mass448.11
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc(CNc2nc(=S)[nH]c3ccccc23)cc1
InChIInChI=1S/C24H21ClN4OS/c25-19-11-7-16(8-12-19)13-14-26-23(30)18-9-5-17(6-10-18)15-27-22-20-3-1-2-4-21(20)28-24(31)29-22/h1-12H,13-15H2,(H,26,30)(H2,27,28,29,31)
InChIKeySYQMJBRFJZCZSJ-UHFFFAOYSA-N
XLogP5.53
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-methylfuran-2-yl)methyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide
CID 4103458
4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide
CID 53108683
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
N-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide
CID 174692750
4-chloro-N-[2-(2-pyridin-1-ium-1-yl-1H-indol-3-yl)ethyl]benzamide
CID 4049863
N-[2-(4-chlorophenyl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 2114473
3-(4-chlorophenyl)sulfanyl-N-(2-phenylethyl)-1H-indole-2-carboxamide
CID 22513700
N-[2-(4-chlorophenyl)ethyl]-2-[(2-fluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109257024
4-chloro-N-[2-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]benzamide
CID 137264161
1-N,3-N-bis[2-(4-chlorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 1242332
N-[2-(4-chlorophenyl)ethyl]-4-pyrrol-1-ylbenzamide
CID 9403209
1-N-butyl-4-N-[2-(4-chlorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043698

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide (CID 4108526) is N-[2-(4-chlorophenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide is O=C(NCCc1ccc(Cl)cc1)c1ccc(CNc2nc(=S)[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide?
The InChIKey is SYQMJBRFJZCZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4OS/c25-19-11-7-16(8-12-19)13-14-26-23(30)18-9-5-17(6-10-18)15-27-22-20-3-1-2-4-21(20)28-24(31)29-22/h1-12H,13-15H2,(H,26,30)(H2,27,28,29,31).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide?
N-[2-(4-chlorophenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide has a molecular weight of 448.98 g/mol, XLogP of 5.53, 7 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]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide is sourced from PubChem (CID 4108526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).