3-(2-aminoquinazolin-6-yl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C27H24F3N5O3S — CID 58829652

IUPAC3-(2-aminoquinazolin-6-yl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCS(=O)(=O)CC2)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C27H24F3N5O3S/c1-16-2-3-18(13-21(16)17-4-6-22-19(12-17)15-32-26(31)34-22)25(36)33-23-14-20(27(28,29)30)5-7-24(23)35-8-10-39(37,38)11-9-35/h2-7,12-15H,8-11H2,1H3,(H,33,36)(H2,31,32,34)
InChIKeyMYVUQOUTXZKXNF-UHFFFAOYSA-N
MW555.58 g/mol
LogP4.69
Rot. Bonds4

About 3-(2-aminoquinazolin-6-yl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-(2-aminoquinazolin-6-yl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58829652) has the molecular formula C27H24F3N5O3S and a molecular weight of 555.58 g/mol. Its IUPAC name is 3-(2-aminoquinazolin-6-yl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(2-aminoquinazolin-6-yl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58829652
Molecular FormulaC27H24F3N5O3S
Molecular Weight555.58 g/mol
Exact Mass555.16
IUPAC Name3-(2-aminoquinazolin-6-yl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCS(=O)(=O)CC2)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C27H24F3N5O3S/c1-16-2-3-18(13-21(16)17-4-6-22-19(12-17)15-32-26(31)34-22)25(36)33-23-14-20(27(28,29)30)5-7-24(23)35-8-10-39(37,38)11-9-35/h2-7,12-15H,8-11H2,1H3,(H,33,36)(H2,31,32,34)
InChIKeyMYVUQOUTXZKXNF-UHFFFAOYSA-N
XLogP4.69
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(2-aminoquinazolin-6-yl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide 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 3-(2-aminoquinazolin-6-yl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-(2-aminoquinazolin-6-yl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58829652) is 3-(2-aminoquinazolin-6-yl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-(2-aminoquinazolin-6-yl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-(2-aminoquinazolin-6-yl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCS(=O)(=O)CC2)cc1-c1ccc2nc(N)ncc2c1.
What is the InChIKey of 3-(2-aminoquinazolin-6-yl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is MYVUQOUTXZKXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O3S/c1-16-2-3-18(13-21(16)17-4-6-22-19(12-17)15-32-26(31)34-22)25(36)33-23-14-20(27(28,29)30)5-7-24(23)35-8-10-39(37,38)11-9-35/h2-7,12-15H,8-11H2,1H3,(H,33,36)(H2,31,32,34).
What are the key properties of 3-(2-aminoquinazolin-6-yl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-(2-aminoquinazolin-6-yl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 555.58 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoquinazolin-6-yl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58829652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).