N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide

C25H27ClN6OS — CID 30898268

About N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide

N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide (PubChem CID 30898268) has the molecular formula C25H27ClN6OS and a molecular weight of 495.05 g/mol. Its IUPAC name is N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
• PubChem CID: 30898268
• Molecular Formula: C25H27ClN6OS
• Molecular Weight: 495.05 g/mol
• Exact Mass: 494.17
• IUPAC Name: N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
• SMILES: Cc1cc(C)n2nc(SCc3ccccc3C(=O)NC[C@H](c3ccccc3Cl)N(C)C)nc2n1
• InChI: InChI=1S/C25H27ClN6OS/c1-16-13-17(2)32-24(28-16)29-25(30-32)34-15-18-9-5-6-10-19(18)23(33)27-14-22(31(3)4)20-11-7-8-12-21(20)26/h5-13,22H,14-15H2,1-4H3,(H,27,33)/t22-/m1/s1
• InChIKey: RJUFHEQDMGPLRY-JOCHJYFZSA-N
• XLogP: 4.72
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.05
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?

The IUPAC name of N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide (CID 30898268) is N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide.

What is the SMILES notation for N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?

The canonical SMILES for N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide is Cc1cc(C)n2nc(SCc3ccccc3C(=O)NC[C@H](c3ccccc3Cl)N(C)C)nc2n1.

What is the InChIKey of N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?

The InChIKey is RJUFHEQDMGPLRY-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27ClN6OS/c1-16-13-17(2)32-24(28-16)29-25(30-32)34-15-18-9-5-6-10-19(18)23(33)27-14-22(31(3)4)20-11-7-8-12-21(20)26/h5-13,22H,14-15H2,1-4H3,(H,27,33)/t22-/m1/s1.

What are the key properties of N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?

N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide has a molecular weight of 495.05 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 30898268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).