3-(6-aminopyrimidin-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide

C20H21N5OS — CID 118789009

About 3-(6-aminopyrimidin-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide

3-(6-aminopyrimidin-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide (PubChem CID 118789009) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-(6-aminopyrimidin-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(6-aminopyrimidin-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
• PubChem CID: 118789009
• Molecular Formula: C20H21N5OS
• Molecular Weight: 379.49 g/mol
• Exact Mass: 379.15
• IUPAC Name: 3-(6-aminopyrimidin-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
• SMILES: CC(NC(=O)c1cccc(-c2cc(N)ncn2)c1)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H21N5OS/c1-12(20-25-15-7-2-3-8-17(15)27-20)24-19(26)14-6-4-5-13(9-14)16-10-18(21)23-11-22-16/h4-6,9-12H,2-3,7-8H2,1H3,(H,24,26)(H2,21,22,23)
• InChIKey: LCMPCTSGBBWCNS-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 93.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.49
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminopyrimidin-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide?

The IUPAC name of 3-(6-aminopyrimidin-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide (CID 118789009) is 3-(6-aminopyrimidin-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide.

What is the SMILES notation for 3-(6-aminopyrimidin-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide?

The canonical SMILES for 3-(6-aminopyrimidin-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide is CC(NC(=O)c1cccc(-c2cc(N)ncn2)c1)c1nc2c(s1)CCCC2.

What is the InChIKey of 3-(6-aminopyrimidin-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide?

The InChIKey is LCMPCTSGBBWCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-12(20-25-15-7-2-3-8-17(15)27-20)24-19(26)14-6-4-5-13(9-14)16-10-18(21)23-11-22-16/h4-6,9-12H,2-3,7-8H2,1H3,(H,24,26)(H2,21,22,23).

What are the key properties of 3-(6-aminopyrimidin-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide?

3-(6-aminopyrimidin-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide has a molecular weight of 379.49 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-aminopyrimidin-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 118789009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).