N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]aniline

C44H44N8O3S2 — CID 87235907

About N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]aniline

N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]aniline (PubChem CID 87235907) has the molecular formula C44H44N8O3S2 and a molecular weight of 797.02 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]aniline.

Molecular Properties

• Compound Name: N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]aniline
• PubChem CID: 87235907
• Molecular Formula: C44H44N8O3S2
• Molecular Weight: 797.02 g/mol
• Exact Mass: 796.30
• IUPAC Name: N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]aniline
• SMILES: Cc1ccc(N)cc1Cc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(OCCN3CCOCC3)c2)cc1Nc1nc(-c2cccnc2)cs1
• InChI: InChI=1S/C28H29N5O3S.C16H15N3S/c1-20-7-8-23(17-25(20)31-28-32-26(19-37-28)22-5-3-9-29-18-22)30-27(34)21-4-2-6-24(16-21)36-15-12-33-10-13-35-14-11-33;1-11-4-5-14(17)7-13(11)8-16-19-15(10-20-16)12-3-2-6-18-9-12/h2-9,16-19H,10-15H2,1H3,(H,30,34)(H,31,32);2-7,9-10H,8,17H2,1H3
• InChIKey: NREJZRZEJLFCLB-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 140.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.02
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]aniline?

The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]aniline (CID 87235907) is N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]aniline.

What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]aniline?

The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]aniline is Cc1ccc(N)cc1Cc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(OCCN3CCOCC3)c2)cc1Nc1nc(-c2cccnc2)cs1.

What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]aniline?

The InChIKey is NREJZRZEJLFCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S.C16H15N3S/c1-20-7-8-23(17-25(20)31-28-32-26(19-37-28)22-5-3-9-29-18-22)30-27(34)21-4-2-6-24(16-21)36-15-12-33-10-13-35-14-11-33;1-11-4-5-14(17)7-13(11)8-16-19-15(10-20-16)12-3-2-6-18-9-12/h2-9,16-19H,10-15H2,1H3,(H,30,34)(H,31,32);2-7,9-10H,8,17H2,1H3.

What are the key properties of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]aniline?

N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]aniline has a molecular weight of 797.02 g/mol, XLogP of 8.91, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]aniline is sourced from PubChem (CID 87235907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).