(3aR,8bS)-2-[3-phenyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole

C44H35N3OS — CID 170934798

About (3aR,8bS)-2-[3-phenyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole

(3aR,8bS)-2-[3-phenyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole (PubChem CID 170934798) has the molecular formula C44H35N3OS and a molecular weight of 653.85 g/mol. Its IUPAC name is (3aR,8bS)-2-[3-phenyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole.

Molecular Properties

• Compound Name: (3aR,8bS)-2-[3-phenyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole
• PubChem CID: 170934798
• Molecular Formula: C44H35N3OS
• Molecular Weight: 653.85 g/mol
• Exact Mass: 653.25
• IUPAC Name: (3aR,8bS)-2-[3-phenyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole
• SMILES: Cc1cc2c3c(c1)c1cc(C)c(Oc4cc(C5=N[C@@H]6Cc7ccccc7[C@@H]6S5)cc(-c5ccccc5)c4)cc1n3-c1ncccc1C2(C)C
• InChI: InChI=1S/C44H35N3OS/c1-25-17-34-33-19-26(2)39(24-38(33)47-40(34)36(18-25)44(3,4)35-15-10-16-45-42(35)47)48-31-21-29(27-11-6-5-7-12-27)20-30(22-31)43-46-37-23-28-13-8-9-14-32(28)41(37)49-43/h5-22,24,37,41H,23H2,1-4H3/t37-,41+/m1/s1
• InChIKey: SBZIVXHYCNDLPJ-STBUXKTCSA-N
• XLogP: 11.05
• TPSA: 39.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.85
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-2-[3-phenyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole?

The IUPAC name of (3aR,8bS)-2-[3-phenyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole (CID 170934798) is (3aR,8bS)-2-[3-phenyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole.

What is the SMILES notation for (3aR,8bS)-2-[3-phenyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole?

The canonical SMILES for (3aR,8bS)-2-[3-phenyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole is Cc1cc2c3c(c1)c1cc(C)c(Oc4cc(C5=N[C@@H]6Cc7ccccc7[C@@H]6S5)cc(-c5ccccc5)c4)cc1n3-c1ncccc1C2(C)C.

What is the InChIKey of (3aR,8bS)-2-[3-phenyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole?

The InChIKey is SBZIVXHYCNDLPJ-STBUXKTCSA-N. The full InChI is InChI=1S/C44H35N3OS/c1-25-17-34-33-19-26(2)39(24-38(33)47-40(34)36(18-25)44(3,4)35-15-10-16-45-42(35)47)48-31-21-29(27-11-6-5-7-12-27)20-30(22-31)43-46-37-23-28-13-8-9-14-32(28)41(37)49-43/h5-22,24,37,41H,23H2,1-4H3/t37-,41+/m1/s1.

What are the key properties of (3aR,8bS)-2-[3-phenyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole?

(3aR,8bS)-2-[3-phenyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole has a molecular weight of 653.85 g/mol, XLogP of 11.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,8bS)-2-[3-phenyl-5-[(5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]phenyl]-4,8b-dihydro-3aH-indeno[2,1-d][1,3]thiazole is sourced from PubChem (CID 170934798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).