N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(1,4,3-oxathiazinan-3-yl)benzamide;ethane;1-ethoxypropane

C32H39ClN4O3S — CID 144621601

IUPACN-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(1,4,3-oxathiazinan-3-yl)benzamide;ethane;1-ethoxypropane
SMILESCC.CCCOCC.Cc1cc(N2COCCS2)ccc1C(=O)Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1
InChIInChI=1S/C25H21ClN4O2S.C5H12O.C2H6/c1-16-12-19(30-15-32-10-11-33-30)7-8-20(16)25(31)28-18-6-9-22(26)21(13-18)24-27-14-17-4-2-3-5-23(17)29-24;1-3-5-6-4-2;1-2/h2-9,12-14H,10-11,15H2,1H3,(H,28,31);3-5H2,1-2H3;1-2H3
InChIKeyIYSURSVIULERFS-UHFFFAOYSA-N
MW595.21 g/mol
LogP8.41
Rot. Bonds7

About N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(1,4,3-oxathiazinan-3-yl)benzamide;ethane;1-ethoxypropane

N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(1,4,3-oxathiazinan-3-yl)benzamide;ethane;1-ethoxypropane (PubChem CID 144621601) has the molecular formula C32H39ClN4O3S and a molecular weight of 595.21 g/mol. Its IUPAC name is N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(1,4,3-oxathiazinan-3-yl)benzamide;ethane;1-ethoxypropane.

Molecular Properties

Compound NameN-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(1,4,3-oxathiazinan-3-yl)benzamide;ethane;1-ethoxypropane
PubChem CID144621601
Molecular FormulaC32H39ClN4O3S
Molecular Weight595.21 g/mol
Exact Mass594.24
IUPAC NameN-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(1,4,3-oxathiazinan-3-yl)benzamide;ethane;1-ethoxypropane
SMILESCC.CCCOCC.Cc1cc(N2COCCS2)ccc1C(=O)Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1
InChIInChI=1S/C25H21ClN4O2S.C5H12O.C2H6/c1-16-12-19(30-15-32-10-11-33-30)7-8-20(16)25(31)28-18-6-9-22(26)21(13-18)24-27-14-17-4-2-3-5-23(17)29-24;1-3-5-6-4-2;1-2/h2-9,12-14H,10-11,15H2,1H3,(H,28,31);3-5H2,1-2H3;1-2H3
InChIKeyIYSURSVIULERFS-UHFFFAOYSA-N
XLogP8.41
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.21
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(1,4,3-oxathiazinan-3-yl)benzamide;ethane;1-ethoxypropane 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

N-(4-chloro-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086102
N-(4-chloro-2-methyl-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086103
6-chloro-N-[4-[[[5-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 44818495
4-[[6-(3-chloro-4-pyridinyl)quinazolin-2-yl]amino]-N-(2-methoxyethyl)benzamide
CID 71584403
4-chloro-N-[4-[[[7-methyl-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 68943946
N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-chloroquinolin-4-yl)amino]benzamide
CID 59458016
4-(8-(3-acrylamidophenyl)quinazolin-6-yl)-3-chloro-N-(pyridin-2-yl)benzamide
CID 134264601
4-(8-(3-acrylamidophenyl)quinazolin-6-yl)-2-chloro-N-(pyridin-2-yl)benzamide
CID 134264765
US11447493, Example 19
CID 156086840
[4-[[4-[6-[(7-Chloroquinolin-4-yl)amino]hexylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-thiomorpholin-4-ylmethanone
CID 172445698
[4-[[2-[4-[(7-Chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-thiomorpholin-4-ylmethanone
CID 172448192
[4-[[4-[4-[(7-Chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 172449174

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(1,4,3-oxathiazinan-3-yl)benzamide;ethane;1-ethoxypropane?
The IUPAC name of N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(1,4,3-oxathiazinan-3-yl)benzamide;ethane;1-ethoxypropane (CID 144621601) is N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(1,4,3-oxathiazinan-3-yl)benzamide;ethane;1-ethoxypropane.
What is the SMILES notation for N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(1,4,3-oxathiazinan-3-yl)benzamide;ethane;1-ethoxypropane?
The canonical SMILES for N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(1,4,3-oxathiazinan-3-yl)benzamide;ethane;1-ethoxypropane is CC.CCCOCC.Cc1cc(N2COCCS2)ccc1C(=O)Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1.
What is the InChIKey of N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(1,4,3-oxathiazinan-3-yl)benzamide;ethane;1-ethoxypropane?
The InChIKey is IYSURSVIULERFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2S.C5H12O.C2H6/c1-16-12-19(30-15-32-10-11-33-30)7-8-20(16)25(31)28-18-6-9-22(26)21(13-18)24-27-14-17-4-2-3-5-23(17)29-24;1-3-5-6-4-2;1-2/h2-9,12-14H,10-11,15H2,1H3,(H,28,31);3-5H2,1-2H3;1-2H3.
What are the key properties of N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(1,4,3-oxathiazinan-3-yl)benzamide;ethane;1-ethoxypropane?
N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(1,4,3-oxathiazinan-3-yl)benzamide;ethane;1-ethoxypropane has a molecular weight of 595.21 g/mol, XLogP of 8.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(1,4,3-oxathiazinan-3-yl)benzamide;ethane;1-ethoxypropane is sourced from PubChem (CID 144621601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).