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

C21H30N4O2S2 — CID 86848723

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

N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide (PubChem CID 86848723) has the molecular formula C21H30N4O2S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
• PubChem CID: 86848723
• Molecular Formula: C21H30N4O2S2
• Molecular Weight: 434.63 g/mol
• Exact Mass: 434.18
• IUPAC Name: N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
• SMILES: CN(CCNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)C1CCCCC1
• InChI: InChI=1S/C21H30N4O2S2/c1-25(14-6-3-2-4-7-14)11-10-22-18(26)13-28-12-17-23-20(27)19-15-8-5-9-16(15)29-21(19)24-17/h14H,2-13H2,1H3,(H,22,26)(H,23,24,27)
• InChIKey: YNBBVVRSKIDKCW-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.63
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide (CID 86848723) is N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide.

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

The canonical SMILES for N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide is CN(CCNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)C1CCCCC1.

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

The InChIKey is YNBBVVRSKIDKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S2/c1-25(14-6-3-2-4-7-14)11-10-22-18(26)13-28-12-17-23-20(27)19-15-8-5-9-16(15)29-21(19)24-17/h14H,2-13H2,1H3,(H,22,26)(H,23,24,27).

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

N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide has a molecular weight of 434.63 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 86848723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).