5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine

C138H82N18S4 — CID 159106440

IUPAC5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine
SMILESN#Cc1ccc(-c2nc3ccc(-c4cccc(N5c6ccccc6-n6c7ccccc7c7cccc5c76)c4)nc3s2)cc1.c1ccc(-c2nc3ccc(-c4cccc(N5c6ccccc6-n6c7ccccc7c7cccc5c76)c4)nc3s2)cc1.c1ccc(-c2nc3ccc(-c4cccc(N5c6ccccc6-n6c7ccccc7c7cccc5c76)n4)nc3s2)cc1.c1ccc2c(c1)N(c1ccc(-c3nc4ncccc4s3)cc1)c1cccc3c4ccccc4n-2c13
InChIInChI=1S/C37H21N5S.C36H22N4S.C35H21N5S.C30H18N4S/c38-22-23-15-17-24(18-16-23)36-40-30-20-19-29(39-37(30)43-36)25-7-5-8-26(21-25)41-32-12-3-4-13-33(32)42-31-11-2-1-9-27(31)28-10-6-14-34(41)35(28)42;1-2-10-23(11-3-1)35-38-29-21-20-28(37-36(29)41-35)24-12-8-13-25(22-24)39-31-17-6-7-18-32(31)40-30-16-5-4-14-26(30)27-15-9-19-33(39)34(27)40;1-2-10-22(11-3-1)34-38-27-21-20-26(37-35(27)41-34)25-14-9-19-32(36-25)39-29-16-6-7-17-30(29)40-28-15-5-4-12-23(28)24-13-8-18-31(39)33(24)40;1-2-9-23-21(7-1)22-8-5-12-26-28(22)34(23)25-11-4-3-10-24(25)33(26)20-16-14-19(15-17-20)30-32-29-27(35-30)13-6-18-31-29/h1-21H;1-22H;1-21H;1-18H
InChIKeyKDYGPVQCRMXIQR-UHFFFAOYSA-N
MW2120.57 g/mol
LogP37.22
Rot. Bonds11

About 5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine

5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 159106440) has the molecular formula C138H82N18S4 and a molecular weight of 2120.57 g/mol. Its IUPAC name is 5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine
PubChem CID159106440
Molecular FormulaC138H82N18S4
Molecular Weight2120.57 g/mol
Exact Mass2118.59
IUPAC Name5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine
SMILESN#Cc1ccc(-c2nc3ccc(-c4cccc(N5c6ccccc6-n6c7ccccc7c7cccc5c76)c4)nc3s2)cc1.c1ccc(-c2nc3ccc(-c4cccc(N5c6ccccc6-n6c7ccccc7c7cccc5c76)c4)nc3s2)cc1.c1ccc(-c2nc3ccc(-c4cccc(N5c6ccccc6-n6c7ccccc7c7cccc5c76)n4)nc3s2)cc1.c1ccc2c(c1)N(c1ccc(-c3nc4ncccc4s3)cc1)c1cccc3c4ccccc4n-2c13
InChIInChI=1S/C37H21N5S.C36H22N4S.C35H21N5S.C30H18N4S/c38-22-23-15-17-24(18-16-23)36-40-30-20-19-29(39-37(30)43-36)25-7-5-8-26(21-25)41-32-12-3-4-13-33(32)42-31-11-2-1-9-27(31)28-10-6-14-34(41)35(28)42;1-2-10-23(11-3-1)35-38-29-21-20-28(37-36(29)41-35)24-12-8-13-25(22-24)39-31-17-6-7-18-32(31)40-30-16-5-4-14-26(30)27-15-9-19-33(39)34(27)40;1-2-10-22(11-3-1)34-38-27-21-20-26(37-35(27)41-34)25-14-9-19-32(36-25)39-29-16-6-7-17-30(29)40-28-15-5-4-12-23(28)24-13-8-18-31(39)33(24)40;1-2-9-23-21(7-1)22-8-5-12-26-28(22)34(23)25-11-4-3-10-24(25)33(26)20-16-14-19(15-17-20)30-32-29-27(35-30)13-6-18-31-29/h1-21H;1-22H;1-21H;1-18H
InChIKeyKDYGPVQCRMXIQR-UHFFFAOYSA-N
XLogP37.22
TPSA172.48 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002120.57
LogP ≤ 537.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine (CID 159106440) is 5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine is N#Cc1ccc(-c2nc3ccc(-c4cccc(N5c6ccccc6-n6c7ccccc7c7cccc5c76)c4)nc3s2)cc1.c1ccc(-c2nc3ccc(-c4cccc(N5c6ccccc6-n6c7ccccc7c7cccc5c76)c4)nc3s2)cc1.c1ccc(-c2nc3ccc(-c4cccc(N5c6ccccc6-n6c7ccccc7c7cccc5c76)n4)nc3s2)cc1.c1ccc2c(c1)N(c1ccc(-c3nc4ncccc4s3)cc1)c1cccc3c4ccccc4n-2c13.
What is the InChIKey of 5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is KDYGPVQCRMXIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N5S.C36H22N4S.C35H21N5S.C30H18N4S/c38-22-23-15-17-24(18-16-23)36-40-30-20-19-29(39-37(30)43-36)25-7-5-8-26(21-25)41-32-12-3-4-13-33(32)42-31-11-2-1-9-27(31)28-10-6-14-34(41)35(28)42;1-2-10-23(11-3-1)35-38-29-21-20-28(37-36(29)41-35)24-12-8-13-25(22-24)39-31-17-6-7-18-32(31)40-30-16-5-4-14-26(30)27-15-9-19-33(39)34(27)40;1-2-10-22(11-3-1)34-38-27-21-20-26(37-35(27)41-34)25-14-9-19-32(36-25)39-29-16-6-7-17-30(29)40-28-15-5-4-12-23(28)24-13-8-18-31(39)33(24)40;1-2-9-23-21(7-1)22-8-5-12-26-28(22)34(23)25-11-4-3-10-24(25)33(26)20-16-14-19(15-17-20)30-32-29-27(35-30)13-6-18-31-29/h1-21H;1-22H;1-21H;1-18H.
What are the key properties of 5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine?
5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 2120.57 g/mol, XLogP of 37.22, 11 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine;2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[4,5-b]pyridine;4-[5-[3-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzonitrile;5-[6-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)-2-pyridinyl]-2-phenyl-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 159106440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).