2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-methyl-N-phenylacetamide

C26H28N4O2S2 — CID 4267544

About 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-methyl-N-phenylacetamide

2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-methyl-N-phenylacetamide (PubChem CID 4267544) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-methyl-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-methyl-N-phenylacetamide
• PubChem CID: 4267544
• Molecular Formula: C26H28N4O2S2
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.17
• IUPAC Name: 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-methyl-N-phenylacetamide
• SMILES: CCCc1nc2sc3c(SCC(=O)N(C)c4ccccc4)ncnc3c2c2c1COC(C)(C)C2
• InChI: InChI=1S/C26H28N4O2S2/c1-5-9-19-18-13-32-26(2,3)12-17(18)21-22-23(34-24(21)29-19)25(28-15-27-22)33-14-20(31)30(4)16-10-7-6-8-11-16/h6-8,10-11,15H,5,9,12-14H2,1-4H3
• InChIKey: ONHKUAWBKCJILL-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 68.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-methyl-N-phenylacetamide?

The IUPAC name of 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-methyl-N-phenylacetamide (CID 4267544) is 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-methyl-N-phenylacetamide.

What is the SMILES notation for 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-methyl-N-phenylacetamide?

The canonical SMILES for 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-methyl-N-phenylacetamide is CCCc1nc2sc3c(SCC(=O)N(C)c4ccccc4)ncnc3c2c2c1COC(C)(C)C2.

What is the InChIKey of 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-methyl-N-phenylacetamide?

The InChIKey is ONHKUAWBKCJILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S2/c1-5-9-19-18-13-32-26(2,3)12-17(18)21-22-23(34-24(21)29-19)25(28-15-27-22)33-14-20(31)30(4)16-10-7-6-8-11-16/h6-8,10-11,15H,5,9,12-14H2,1-4H3.

What are the key properties of 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-methyl-N-phenylacetamide?

2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-methyl-N-phenylacetamide has a molecular weight of 492.67 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 4267544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).