[4-[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]piperazin-1-yl]-phenylmethanone

C27H29N5OS — CID 4903859

About [4-[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]piperazin-1-yl]-phenylmethanone

[4-[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 4903859) has the molecular formula C27H29N5OS and a molecular weight of 471.63 g/mol. Its IUPAC name is [4-[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [4-[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]piperazin-1-yl]-phenylmethanone
• PubChem CID: 4903859
• Molecular Formula: C27H29N5OS
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.21
• IUPAC Name: [4-[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]piperazin-1-yl]-phenylmethanone
• SMILES: CC(C)Cc1nc2sc3c(N4CCN(C(=O)c5ccccc5)CC4)ncnc3c2c2c1CCC2
• InChI: InChI=1S/C27H29N5OS/c1-17(2)15-21-19-9-6-10-20(19)22-23-24(34-26(22)30-21)25(29-16-28-23)31-11-13-32(14-12-31)27(33)18-7-4-3-5-8-18/h3-5,7-8,16-17H,6,9-15H2,1-2H3
• InChIKey: MAXZQUORTLFFNU-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 62.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]piperazin-1-yl]-phenylmethanone?

The IUPAC name of [4-[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]piperazin-1-yl]-phenylmethanone (CID 4903859) is [4-[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]piperazin-1-yl]-phenylmethanone.

What is the SMILES notation for [4-[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]piperazin-1-yl]-phenylmethanone?

The canonical SMILES for [4-[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]piperazin-1-yl]-phenylmethanone is CC(C)Cc1nc2sc3c(N4CCN(C(=O)c5ccccc5)CC4)ncnc3c2c2c1CCC2.

What is the InChIKey of [4-[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]piperazin-1-yl]-phenylmethanone?

The InChIKey is MAXZQUORTLFFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5OS/c1-17(2)15-21-19-9-6-10-20(19)22-23-24(34-26(22)30-21)25(29-16-28-23)31-11-13-32(14-12-31)27(33)18-7-4-3-5-8-18/h3-5,7-8,16-17H,6,9-15H2,1-2H3.

What are the key properties of [4-[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]piperazin-1-yl]-phenylmethanone?

[4-[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 471.63 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 4903859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).