5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-2-(3-pyrimidin-2-ylphenyl)-1,3-thiazole

C37H23N5S — CID 118300889

About 5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-2-(3-pyrimidin-2-ylphenyl)-1,3-thiazole

5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-2-(3-pyrimidin-2-ylphenyl)-1,3-thiazole (PubChem CID 118300889) has the molecular formula C37H23N5S and a molecular weight of 569.69 g/mol. Its IUPAC name is 5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-2-(3-pyrimidin-2-ylphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-2-(3-pyrimidin-2-ylphenyl)-1,3-thiazole
• PubChem CID: 118300889
• Molecular Formula: C37H23N5S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.17
• IUPAC Name: 5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-2-(3-pyrimidin-2-ylphenyl)-1,3-thiazole
• SMILES: c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5cnc(-c6cccc(-c7ncccn7)c6)s5)c4ccc32)cc1
• InChI: InChI=1S/C37H23N5S/c1-2-12-26(13-3-1)41-29-16-6-4-14-27(29)34-31(41)18-19-32-35(34)28-15-5-7-17-30(28)42(32)33-23-40-37(43-33)25-11-8-10-24(22-25)36-38-20-9-21-39-36/h1-23H
• InChIKey: PUEGUXSGLOPBEM-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-2-(3-pyrimidin-2-ylphenyl)-1,3-thiazole?

The IUPAC name of 5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-2-(3-pyrimidin-2-ylphenyl)-1,3-thiazole (CID 118300889) is 5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-2-(3-pyrimidin-2-ylphenyl)-1,3-thiazole.

What is the SMILES notation for 5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-2-(3-pyrimidin-2-ylphenyl)-1,3-thiazole?

The canonical SMILES for 5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-2-(3-pyrimidin-2-ylphenyl)-1,3-thiazole is c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5cnc(-c6cccc(-c7ncccn7)c6)s5)c4ccc32)cc1.

What is the InChIKey of 5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-2-(3-pyrimidin-2-ylphenyl)-1,3-thiazole?

The InChIKey is PUEGUXSGLOPBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N5S/c1-2-12-26(13-3-1)41-29-16-6-4-14-27(29)34-31(41)18-19-32-35(34)28-15-5-7-17-30(28)42(32)33-23-40-37(43-33)25-11-8-10-24(22-25)36-38-20-9-21-39-36/h1-23H.

What are the key properties of 5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-2-(3-pyrimidin-2-ylphenyl)-1,3-thiazole?

5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-2-(3-pyrimidin-2-ylphenyl)-1,3-thiazole has a molecular weight of 569.69 g/mol, XLogP of 9.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-2-(3-pyrimidin-2-ylphenyl)-1,3-thiazole is sourced from PubChem (CID 118300889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).