N-butan-2-yl-2-[[6-oxo-5-[(4-propan-2-ylphenyl)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

C25H28N4O2S2 — CID 50770851

About N-butan-2-yl-2-[[6-oxo-5-[(4-propan-2-ylphenyl)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-butan-2-yl-2-[[6-oxo-5-[(4-propan-2-ylphenyl)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 50770851) has the molecular formula C25H28N4O2S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is N-butan-2-yl-2-[[6-oxo-5-[(4-propan-2-ylphenyl)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-butan-2-yl-2-[[6-oxo-5-[(4-propan-2-ylphenyl)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: 50770851
• Molecular Formula: C25H28N4O2S2
• Molecular Weight: 480.66 g/mol
• Exact Mass: 480.17
• IUPAC Name: N-butan-2-yl-2-[[6-oxo-5-[(4-propan-2-ylphenyl)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: CCC(C)NC(=O)CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccc(C(C)C)cc1
• InChI: InChI=1S/C25H28N4O2S2/c1-5-16(4)27-20(30)14-32-25-28-21-19-7-6-12-26-23(19)33-22(21)24(31)29(25)13-17-8-10-18(11-9-17)15(2)3/h6-12,15-16H,5,13-14H2,1-4H3,(H,27,30)
• InChIKey: FBXDNSOTFUPTHO-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.66
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[6-oxo-5-[(4-propan-2-ylphenyl)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-butan-2-yl-2-[[6-oxo-5-[(4-propan-2-ylphenyl)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 50770851) is N-butan-2-yl-2-[[6-oxo-5-[(4-propan-2-ylphenyl)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-butan-2-yl-2-[[6-oxo-5-[(4-propan-2-ylphenyl)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-butan-2-yl-2-[[6-oxo-5-[(4-propan-2-ylphenyl)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 CCC(C)NC(=O)CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccc(C(C)C)cc1.

What is the InChIKey of N-butan-2-yl-2-[[6-oxo-5-[(4-propan-2-ylphenyl)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 FBXDNSOTFUPTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S2/c1-5-16(4)27-20(30)14-32-25-28-21-19-7-6-12-26-23(19)33-22(21)24(31)29(25)13-17-8-10-18(11-9-17)15(2)3/h6-12,15-16H,5,13-14H2,1-4H3,(H,27,30).

What are the key properties of N-butan-2-yl-2-[[6-oxo-5-[(4-propan-2-ylphenyl)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-butan-2-yl-2-[[6-oxo-5-[(4-propan-2-ylphenyl)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 480.66 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[[6-oxo-5-[(4-propan-2-ylphenyl)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 50770851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).