N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide

C23H21ClN4O3S2 — CID 94071275

About N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide

N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide (PubChem CID 94071275) has the molecular formula C23H21ClN4O3S2 and a molecular weight of 501.03 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
• PubChem CID: 94071275
• Molecular Formula: C23H21ClN4O3S2
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.07
• IUPAC Name: N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nc3c(sc4ncccc43)c(=O)n2C[C@@H]2CCCO2)c(Cl)c1
• InChI: InChI=1S/C23H21ClN4O3S2/c1-13-6-7-17(16(24)10-13)26-18(29)12-32-23-27-19-15-5-2-8-25-21(15)33-20(19)22(30)28(23)11-14-4-3-9-31-14/h2,5-8,10,14H,3-4,9,11-12H2,1H3,(H,26,29)/t14-/m0/s1
• InChIKey: HPSLXLAKDGEYRK-AWEZNQCLSA-N
• XLogP: 4.88
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide (CID 94071275) is N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nc3c(sc4ncccc43)c(=O)n2C[C@@H]2CCCO2)c(Cl)c1.

What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide?

The InChIKey is HPSLXLAKDGEYRK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21ClN4O3S2/c1-13-6-7-17(16(24)10-13)26-18(29)12-32-23-27-19-15-5-2-8-25-21(15)33-20(19)22(30)28(23)11-14-4-3-9-31-14/h2,5-8,10,14H,3-4,9,11-12H2,1H3,(H,26,29)/t14-/m0/s1.

What are the key properties of N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide?

N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide has a molecular weight of 501.03 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 94071275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).