6-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]imidazo[2,1-b][1,3]thiazole

C39H31N11S — CID 59472936

IUPAC6-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]imidazo[2,1-b][1,3]thiazole
SMILESc1ccc(-c2cc3c(ccn4c(-c5cn6ccsc6n5)nnc34)nc2-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)cc1
InChIInChI=1S/C39H31N11S/c1-2-6-26(7-3-1)29-22-30-31(15-19-50-37(30)46-47-38(50)33-24-49-20-21-51-39(49)42-33)41-34(29)27-11-9-25(10-12-27)23-48-17-13-28(14-18-48)35-43-36(45-44-35)32-8-4-5-16-40-32/h1-12,15-16,19-22,24,28H,13-14,17-18,23H2,(H,43,44,45)
InChIKeyBWSGHGVXNGMJLX-UHFFFAOYSA-N
MW685.82 g/mol
LogP7.55
Rot. Bonds7

About 6-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]imidazo[2,1-b][1,3]thiazole

6-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]imidazo[2,1-b][1,3]thiazole (PubChem CID 59472936) has the molecular formula C39H31N11S and a molecular weight of 685.82 g/mol. Its IUPAC name is 6-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]imidazo[2,1-b][1,3]thiazole
PubChem CID59472936
Molecular FormulaC39H31N11S
Molecular Weight685.82 g/mol
Exact Mass685.25
IUPAC Name6-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]imidazo[2,1-b][1,3]thiazole
SMILESc1ccc(-c2cc3c(ccn4c(-c5cn6ccsc6n5)nnc34)nc2-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)cc1
InChIInChI=1S/C39H31N11S/c1-2-6-26(7-3-1)29-22-30-31(15-19-50-37(30)46-47-38(50)33-24-49-20-21-51-39(49)42-33)41-34(29)27-11-9-25(10-12-27)23-48-17-13-28(14-18-48)35-43-36(45-44-35)32-8-4-5-16-40-32/h1-12,15-16,19-22,24,28H,13-14,17-18,23H2,(H,43,44,45)
InChIKeyBWSGHGVXNGMJLX-UHFFFAOYSA-N
XLogP7.55
TPSA118.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.82
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]imidazo[2,1-b][1,3]thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]imidazo[2,1-b][1,3]thiazole?
The IUPAC name of 6-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]imidazo[2,1-b][1,3]thiazole (CID 59472936) is 6-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 6-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 6-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]imidazo[2,1-b][1,3]thiazole is c1ccc(-c2cc3c(ccn4c(-c5cn6ccsc6n5)nnc34)nc2-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)cc1.
What is the InChIKey of 6-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]imidazo[2,1-b][1,3]thiazole?
The InChIKey is BWSGHGVXNGMJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N11S/c1-2-6-26(7-3-1)29-22-30-31(15-19-50-37(30)46-47-38(50)33-24-49-20-21-51-39(49)42-33)41-34(29)27-11-9-25(10-12-27)23-48-17-13-28(14-18-48)35-43-36(45-44-35)32-8-4-5-16-40-32/h1-12,15-16,19-22,24,28H,13-14,17-18,23H2,(H,43,44,45).
What are the key properties of 6-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]imidazo[2,1-b][1,3]thiazole?
6-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]imidazo[2,1-b][1,3]thiazole has a molecular weight of 685.82 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 59472936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).