N-benzyl-2-[(4,4-dimethyl-8-propan-2-yl-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]acetamide

C26H28N4O2S2 — CID 1389582

About N-benzyl-2-[(4,4-dimethyl-8-propan-2-yl-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]acetamide

N-benzyl-2-[(4,4-dimethyl-8-propan-2-yl-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]acetamide (PubChem CID 1389582) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is N-benzyl-2-[(4,4-dimethyl-8-propan-2-yl-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]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(4,4-dimethyl-8-propan-2-yl-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]acetamide
• PubChem CID: 1389582
• Molecular Formula: C26H28N4O2S2
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.17
• IUPAC Name: N-benzyl-2-[(4,4-dimethyl-8-propan-2-yl-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]acetamide
• SMILES: CC(C)c1nc2sc3c(SCC(=O)NCc4ccccc4)ncnc3c2c2c1COC(C)(C)C2
• InChI: InChI=1S/C26H28N4O2S2/c1-15(2)21-18-12-32-26(3,4)10-17(18)20-22-23(34-24(20)30-21)25(29-14-28-22)33-13-19(31)27-11-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,27,31)
• InChIKey: LXAIJYIHXVPCQG-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• 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	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4,4-dimethyl-8-propan-2-yl-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]acetamide?

The IUPAC name of N-benzyl-2-[(4,4-dimethyl-8-propan-2-yl-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]acetamide (CID 1389582) is N-benzyl-2-[(4,4-dimethyl-8-propan-2-yl-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]acetamide.

What is the SMILES notation for N-benzyl-2-[(4,4-dimethyl-8-propan-2-yl-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]acetamide?

The canonical SMILES for N-benzyl-2-[(4,4-dimethyl-8-propan-2-yl-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]acetamide is CC(C)c1nc2sc3c(SCC(=O)NCc4ccccc4)ncnc3c2c2c1COC(C)(C)C2.

What is the InChIKey of N-benzyl-2-[(4,4-dimethyl-8-propan-2-yl-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]acetamide?

The InChIKey is LXAIJYIHXVPCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S2/c1-15(2)21-18-12-32-26(3,4)10-17(18)20-22-23(34-24(20)30-21)25(29-14-28-22)33-13-19(31)27-11-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,27,31).

What are the key properties of N-benzyl-2-[(4,4-dimethyl-8-propan-2-yl-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]acetamide?

N-benzyl-2-[(4,4-dimethyl-8-propan-2-yl-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]acetamide has a molecular weight of 492.67 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(4,4-dimethyl-8-propan-2-yl-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]acetamide is sourced from PubChem (CID 1389582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).