N-(4-methylphenyl)-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

C26H33N4O2S+ — CID 5074377

IUPACN-(4-methylphenyl)-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCC(C)CC2)cc1
InChIInChI=1S/C26H32N4O2S/c1-19-8-10-21(11-9-19)27-24(31)18-33-26-28-23-7-4-3-6-22(23)25(32)30(26)15-5-14-29-16-12-20(2)13-17-29/h3-4,6-11,20H,5,12-18H2,1-2H3,(H,27,31)/p+1
InChIKeyIIOVTKXFSUAEHW-UHFFFAOYSA-O
MW465.64 g/mol
LogP3.14
Rot. Bonds8

About N-(4-methylphenyl)-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(4-methylphenyl)-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 5074377) has the molecular formula C26H33N4O2S+ and a molecular weight of 465.64 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID5074377
Molecular FormulaC26H33N4O2S+
Molecular Weight465.64 g/mol
Exact Mass465.23
IUPAC NameN-(4-methylphenyl)-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCC(C)CC2)cc1
InChIInChI=1S/C26H32N4O2S/c1-19-8-10-21(11-9-19)27-24(31)18-33-26-28-23-7-4-3-6-22(23)25(32)30(26)15-5-14-29-16-12-20(2)13-17-29/h3-4,6-11,20H,5,12-18H2,1-2H3,(H,27,31)/p+1
InChIKeyIIOVTKXFSUAEHW-UHFFFAOYSA-O
XLogP3.14
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-methylphenyl)-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 4132204
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 2610667
N-[(2-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide
CID 4259337
N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2117328
2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 46370273
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium
CID 7582870
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7855403
2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 7582860
N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
CID 5323150
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 3900360

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-methylphenyl)-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 5074377) is N-(4-methylphenyl)-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCC(C)CC2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is IIOVTKXFSUAEHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N4O2S/c1-19-8-10-21(11-9-19)27-24(31)18-33-26-28-23-7-4-3-6-22(23)25(32)30(26)15-5-14-29-16-12-20(2)13-17-29/h3-4,6-11,20H,5,12-18H2,1-2H3,(H,27,31)/p+1.
What are the key properties of N-(4-methylphenyl)-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(4-methylphenyl)-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 465.64 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 5074377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).