4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide

C31H29F3N6OS — CID 58829778

IUPAC4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)cc1-c1ccc2nc(NCCN3CCCCC3)ncc2c1
InChIInChI=1S/C31H29F3N6OS/c1-19-5-6-21(28(41)39-30-38-26-10-8-23(31(32,33)34)17-27(26)42-30)16-24(19)20-7-9-25-22(15-20)18-36-29(37-25)35-11-14-40-12-3-2-4-13-40/h5-10,15-18H,2-4,11-14H2,1H3,(H,35,36,37)(H,38,39,41)
InChIKeyMHXXYCXIIZEIJZ-UHFFFAOYSA-N
MW590.68 g/mol
LogP7.38
Rot. Bonds7

About 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide

4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 58829778) has the molecular formula C31H29F3N6OS and a molecular weight of 590.68 g/mol. Its IUPAC name is 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
PubChem CID58829778
Molecular FormulaC31H29F3N6OS
Molecular Weight590.68 g/mol
Exact Mass590.21
IUPAC Name4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)cc1-c1ccc2nc(NCCN3CCCCC3)ncc2c1
InChIInChI=1S/C31H29F3N6OS/c1-19-5-6-21(28(41)39-30-38-26-10-8-23(31(32,33)34)17-27(26)42-30)16-24(19)20-7-9-25-22(15-20)18-36-29(37-25)35-11-14-40-12-3-2-4-13-40/h5-10,15-18H,2-4,11-14H2,1H3,(H,35,36,37)(H,38,39,41)
InChIKeyMHXXYCXIIZEIJZ-UHFFFAOYSA-N
XLogP7.38
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide (CID 58829778) is 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide is Cc1ccc(C(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)cc1-c1ccc2nc(NCCN3CCCCC3)ncc2c1.
What is the InChIKey of 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is MHXXYCXIIZEIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6OS/c1-19-5-6-21(28(41)39-30-38-26-10-8-23(31(32,33)34)17-27(26)42-30)16-24(19)20-7-9-25-22(15-20)18-36-29(37-25)35-11-14-40-12-3-2-4-13-40/h5-10,15-18H,2-4,11-14H2,1H3,(H,35,36,37)(H,38,39,41).
What are the key properties of 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide?
4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 590.68 g/mol, XLogP of 7.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 58829778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).