2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N,N-diphenylacetamide

C26H23N5OS2 — CID 3186874

About 2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N,N-diphenylacetamide

2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N,N-diphenylacetamide (PubChem CID 3186874) has the molecular formula C26H23N5OS2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N,N-diphenylacetamide.

Molecular Properties

• Compound Name: 2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N,N-diphenylacetamide
• PubChem CID: 3186874
• Molecular Formula: C26H23N5OS2
• Molecular Weight: 485.64 g/mol
• Exact Mass: 485.13
• IUPAC Name: 2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N,N-diphenylacetamide
• SMILES: CC1CCc2c(sc3ncn4c(SCC(=O)N(c5ccccc5)c5ccccc5)nnc4c23)C1
• InChI: InChI=1S/C26H23N5OS2/c1-17-12-13-20-21(14-17)34-25-23(20)24-28-29-26(30(24)16-27-25)33-15-22(32)31(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16-17H,12-15H2,1H3
• InChIKey: WGQDZGJCNDRYDN-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 63.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.64
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N,N-diphenylacetamide?

The IUPAC name of 2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N,N-diphenylacetamide (CID 3186874) is 2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N,N-diphenylacetamide.

What is the SMILES notation for 2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N,N-diphenylacetamide?

The canonical SMILES for 2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N,N-diphenylacetamide is CC1CCc2c(sc3ncn4c(SCC(=O)N(c5ccccc5)c5ccccc5)nnc4c23)C1.

What is the InChIKey of 2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N,N-diphenylacetamide?

The InChIKey is WGQDZGJCNDRYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5OS2/c1-17-12-13-20-21(14-17)34-25-23(20)24-28-29-26(30(24)16-27-25)33-15-22(32)31(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16-17H,12-15H2,1H3.

What are the key properties of 2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N,N-diphenylacetamide?

2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N,N-diphenylacetamide has a molecular weight of 485.64 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 3186874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).