N-[2-[7-[3-[3-[[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]carbamoyl]phenyl]phenyl]-6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-3-phenylbenzamide

C63H57N9O3S2 — CID 129252713

IUPACN-[2-[7-[3-[3-[[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]carbamoyl]phenyl]phenyl]-6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-3-phenylbenzamide
SMILESCOCCN1CCN(Cc2cnc3sc(-c4ccccc4NC(=O)c4cccc(-c5cccc(-c6c(CN7CCCC7)cnc7sc(-c8ccccc8NC(=O)c8cccc(-c9ccccc9)c8)nc67)c5)c4)nc3c2)CC1
InChIInChI=1S/C63H57N9O3S2/c1-75-33-32-70-28-30-72(31-29-70)40-42-34-55-62(64-38-42)76-60(68-55)51-22-5-7-24-53(51)66-59(74)49-21-13-18-46(37-49)45-17-11-19-47(35-45)56-50(41-71-26-9-10-27-71)39-65-63-57(56)69-61(77-63)52-23-6-8-25-54(52)67-58(73)48-20-12-16-44(36-48)43-14-3-2-4-15-43/h2-8,11-25,34-39H,9-10,26-33,40-41H2,1H3,(H,66,74)(H,67,73)
InChIKeyCXCUKWRZOKBMOD-UHFFFAOYSA-N
MW1052.34 g/mol
LogP12.90
Rot. Bonds16

About N-[2-[7-[3-[3-[[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]carbamoyl]phenyl]phenyl]-6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-3-phenylbenzamide

N-[2-[7-[3-[3-[[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]carbamoyl]phenyl]phenyl]-6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-3-phenylbenzamide (PubChem CID 129252713) has the molecular formula C63H57N9O3S2 and a molecular weight of 1052.34 g/mol. Its IUPAC name is N-[2-[7-[3-[3-[[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]carbamoyl]phenyl]phenyl]-6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-3-phenylbenzamide.

Molecular Properties

Compound NameN-[2-[7-[3-[3-[[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]carbamoyl]phenyl]phenyl]-6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-3-phenylbenzamide
PubChem CID129252713
Molecular FormulaC63H57N9O3S2
Molecular Weight1052.34 g/mol
Exact Mass1051.40
IUPAC NameN-[2-[7-[3-[3-[[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]carbamoyl]phenyl]phenyl]-6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-3-phenylbenzamide
SMILESCOCCN1CCN(Cc2cnc3sc(-c4ccccc4NC(=O)c4cccc(-c5cccc(-c6c(CN7CCCC7)cnc7sc(-c8ccccc8NC(=O)c8cccc(-c9ccccc9)c8)nc67)c5)c4)nc3c2)CC1
InChIInChI=1S/C63H57N9O3S2/c1-75-33-32-70-28-30-72(31-29-70)40-42-34-55-62(64-38-42)76-60(68-55)51-22-5-7-24-53(51)66-59(74)49-21-13-18-46(37-49)45-17-11-19-47(35-45)56-50(41-71-26-9-10-27-71)39-65-63-57(56)69-61(77-63)52-23-6-8-25-54(52)67-58(73)48-20-12-16-44(36-48)43-14-3-2-4-15-43/h2-8,11-25,34-39H,9-10,26-33,40-41H2,1H3,(H,66,74)(H,67,73)
InChIKeyCXCUKWRZOKBMOD-UHFFFAOYSA-N
XLogP12.90
TPSA128.71 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.34
LogP ≤ 512.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[2-[7-[3-[3-[[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]carbamoyl]phenyl]phenyl]-6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-3-phenylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[3-[3-[[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]carbamoyl]phenyl]phenyl]-6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-3-phenylbenzamide?
The IUPAC name of N-[2-[7-[3-[3-[[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]carbamoyl]phenyl]phenyl]-6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-3-phenylbenzamide (CID 129252713) is N-[2-[7-[3-[3-[[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]carbamoyl]phenyl]phenyl]-6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-3-phenylbenzamide.
What is the SMILES notation for N-[2-[7-[3-[3-[[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]carbamoyl]phenyl]phenyl]-6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-3-phenylbenzamide?
The canonical SMILES for N-[2-[7-[3-[3-[[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]carbamoyl]phenyl]phenyl]-6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-3-phenylbenzamide is COCCN1CCN(Cc2cnc3sc(-c4ccccc4NC(=O)c4cccc(-c5cccc(-c6c(CN7CCCC7)cnc7sc(-c8ccccc8NC(=O)c8cccc(-c9ccccc9)c8)nc67)c5)c4)nc3c2)CC1.
What is the InChIKey of N-[2-[7-[3-[3-[[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]carbamoyl]phenyl]phenyl]-6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-3-phenylbenzamide?
The InChIKey is CXCUKWRZOKBMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H57N9O3S2/c1-75-33-32-70-28-30-72(31-29-70)40-42-34-55-62(64-38-42)76-60(68-55)51-22-5-7-24-53(51)66-59(74)49-21-13-18-46(37-49)45-17-11-19-47(35-45)56-50(41-71-26-9-10-27-71)39-65-63-57(56)69-61(77-63)52-23-6-8-25-54(52)67-58(73)48-20-12-16-44(36-48)43-14-3-2-4-15-43/h2-8,11-25,34-39H,9-10,26-33,40-41H2,1H3,(H,66,74)(H,67,73).
What are the key properties of N-[2-[7-[3-[3-[[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]carbamoyl]phenyl]phenyl]-6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-3-phenylbenzamide?
N-[2-[7-[3-[3-[[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]carbamoyl]phenyl]phenyl]-6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-3-phenylbenzamide has a molecular weight of 1052.34 g/mol, XLogP of 12.90, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[3-[3-[[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]carbamoyl]phenyl]phenyl]-6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-3-phenylbenzamide is sourced from PubChem (CID 129252713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).