N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide

C26H29ClF3N5OS — CID 2498538

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide (PubChem CID 2498538) has the molecular formula C26H29ClF3N5OS and a molecular weight of 552.07 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
• PubChem CID: 2498538
• Molecular Formula: C26H29ClF3N5OS
• Molecular Weight: 552.07 g/mol
• Exact Mass: 551.17
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
• SMILES: CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1nc(CN2CCCCC2)nc2sc3c(c12)CCCC3
• InChI: InChI=1S/C26H29ClF3N5OS/c1-34(15-22(36)31-16-9-10-19(27)18(13-16)26(28,29)30)24-23-17-7-3-4-8-20(17)37-25(23)33-21(32-24)14-35-11-5-2-6-12-35/h9-10,13H,2-8,11-12,14-15H2,1H3,(H,31,36)
• InChIKey: CBDBVHYQUDFMPF-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.07
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide (CID 2498538) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide is CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1nc(CN2CCCCC2)nc2sc3c(c12)CCCC3.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?

The InChIKey is CBDBVHYQUDFMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N5OS/c1-34(15-22(36)31-16-9-10-19(27)18(13-16)26(28,29)30)24-23-17-7-3-4-8-20(17)37-25(23)33-21(32-24)14-35-11-5-2-6-12-35/h9-10,13H,2-8,11-12,14-15H2,1H3,(H,31,36).

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide has a molecular weight of 552.07 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 2498538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).