N-(4-phenoxyphenyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide

C25H21N5O2S2 — CID 3167608

About N-(4-phenoxyphenyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide

N-(4-phenoxyphenyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide (PubChem CID 3167608) has the molecular formula C25H21N5O2S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is N-(4-phenoxyphenyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-(4-phenoxyphenyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
• PubChem CID: 3167608
• Molecular Formula: C25H21N5O2S2
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.11
• IUPAC Name: N-(4-phenoxyphenyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
• SMILES: O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C25H21N5O2S2/c31-21(27-16-10-12-18(13-11-16)32-17-6-2-1-3-7-17)14-33-25-29-28-23-22-19-8-4-5-9-20(19)34-24(22)26-15-30(23)25/h1-3,6-7,10-13,15H,4-5,8-9,14H2,(H,27,31)
• InChIKey: DGOUVPUKJBIMKF-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(4-phenoxyphenyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide (CID 3167608) is N-(4-phenoxyphenyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide.

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

The canonical SMILES for N-(4-phenoxyphenyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide is O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)Nc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of N-(4-phenoxyphenyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide?

The InChIKey is DGOUVPUKJBIMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S2/c31-21(27-16-10-12-18(13-11-16)32-17-6-2-1-3-7-17)14-33-25-29-28-23-22-19-8-4-5-9-20(19)34-24(22)26-15-30(23)25/h1-3,6-7,10-13,15H,4-5,8-9,14H2,(H,27,31).

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

N-(4-phenoxyphenyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide has a molecular weight of 487.61 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-phenoxyphenyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide is sourced from PubChem (CID 3167608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).