N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

C23H28N4O2S2 — CID 40907865

About N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (PubChem CID 40907865) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
• PubChem CID: 40907865
• Molecular Formula: C23H28N4O2S2
• Molecular Weight: 456.64 g/mol
• Exact Mass: 456.17
• IUPAC Name: N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
• SMILES: CCN(c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCC4)cc1)C(C)C
• InChI: InChI=1S/C23H28N4O2S2/c1-5-27(14(2)3)16-11-9-15(10-12-16)24-19(28)13-30-23-25-21-20(22(29)26(23)4)17-7-6-8-18(17)31-21/h9-12,14H,5-8,13H2,1-4H3,(H,24,28)
• InChIKey: DTRIOBSENVVMGN-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.64
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?

The IUPAC name of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (CID 40907865) is N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?

The canonical SMILES for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is CCN(c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCC4)cc1)C(C)C.

What is the InChIKey of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?

The InChIKey is DTRIOBSENVVMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S2/c1-5-27(14(2)3)16-11-9-15(10-12-16)24-19(28)13-30-23-25-21-20(22(29)26(23)4)17-7-6-8-18(17)31-21/h9-12,14H,5-8,13H2,1-4H3,(H,24,28).

What are the key properties of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?

N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide has a molecular weight of 456.64 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is sourced from PubChem (CID 40907865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).