2-isoquinolin-5-yl-N-[4-[2-[[8-[2-oxo-2-[(2-pyridin-2-ylthiophen-3-yl)amino]ethyl]naphthalen-2-yl]methyl]-1,2,4-triazol-3-yl]-1,3-thiazol-5-yl]acetamide

C38H28N8O2S2 — CID 139364376

IUPAC2-isoquinolin-5-yl-N-[4-[2-[[8-[2-oxo-2-[(2-pyridin-2-ylthiophen-3-yl)amino]ethyl]naphthalen-2-yl]methyl]-1,2,4-triazol-3-yl]-1,3-thiazol-5-yl]acetamide
SMILESO=C(Cc1cccc2ccc(Cn3ncnc3-c3ncsc3NC(=O)Cc3cccc4cnccc34)cc12)Nc1ccsc1-c1ccccn1
InChIInChI=1S/C38H28N8O2S2/c47-33(44-32-13-16-49-36(32)31-9-1-2-14-40-31)19-27-7-3-5-25-11-10-24(17-30(25)27)21-46-37(41-22-43-46)35-38(50-23-42-35)45-34(48)18-26-6-4-8-28-20-39-15-12-29(26)28/h1-17,20,22-23H,18-19,21H2,(H,44,47)(H,45,48)
InChIKeyMNFWWUNZKHMNQU-UHFFFAOYSA-N
MW692.83 g/mol
LogP7.64
Rot. Bonds10

About 2-isoquinolin-5-yl-N-[4-[2-[[8-[2-oxo-2-[(2-pyridin-2-ylthiophen-3-yl)amino]ethyl]naphthalen-2-yl]methyl]-1,2,4-triazol-3-yl]-1,3-thiazol-5-yl]acetamide

2-isoquinolin-5-yl-N-[4-[2-[[8-[2-oxo-2-[(2-pyridin-2-ylthiophen-3-yl)amino]ethyl]naphthalen-2-yl]methyl]-1,2,4-triazol-3-yl]-1,3-thiazol-5-yl]acetamide (PubChem CID 139364376) has the molecular formula C38H28N8O2S2 and a molecular weight of 692.83 g/mol. Its IUPAC name is 2-isoquinolin-5-yl-N-[4-[2-[[8-[2-oxo-2-[(2-pyridin-2-ylthiophen-3-yl)amino]ethyl]naphthalen-2-yl]methyl]-1,2,4-triazol-3-yl]-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound Name2-isoquinolin-5-yl-N-[4-[2-[[8-[2-oxo-2-[(2-pyridin-2-ylthiophen-3-yl)amino]ethyl]naphthalen-2-yl]methyl]-1,2,4-triazol-3-yl]-1,3-thiazol-5-yl]acetamide
PubChem CID139364376
Molecular FormulaC38H28N8O2S2
Molecular Weight692.83 g/mol
Exact Mass692.18
IUPAC Name2-isoquinolin-5-yl-N-[4-[2-[[8-[2-oxo-2-[(2-pyridin-2-ylthiophen-3-yl)amino]ethyl]naphthalen-2-yl]methyl]-1,2,4-triazol-3-yl]-1,3-thiazol-5-yl]acetamide
SMILESO=C(Cc1cccc2ccc(Cn3ncnc3-c3ncsc3NC(=O)Cc3cccc4cnccc34)cc12)Nc1ccsc1-c1ccccn1
InChIInChI=1S/C38H28N8O2S2/c47-33(44-32-13-16-49-36(32)31-9-1-2-14-40-31)19-27-7-3-5-25-11-10-24(17-30(25)27)21-46-37(41-22-43-46)35-38(50-23-42-35)45-34(48)18-26-6-4-8-28-20-39-15-12-29(26)28/h1-17,20,22-23H,18-19,21H2,(H,44,47)(H,45,48)
InChIKeyMNFWWUNZKHMNQU-UHFFFAOYSA-N
XLogP7.64
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.83
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-5-yl-N-[4-[2-[[8-[2-oxo-2-[(2-pyridin-2-ylthiophen-3-yl)amino]ethyl]naphthalen-2-yl]methyl]-1,2,4-triazol-3-yl]-1,3-thiazol-5-yl]acetamide?
The IUPAC name of 2-isoquinolin-5-yl-N-[4-[2-[[8-[2-oxo-2-[(2-pyridin-2-ylthiophen-3-yl)amino]ethyl]naphthalen-2-yl]methyl]-1,2,4-triazol-3-yl]-1,3-thiazol-5-yl]acetamide (CID 139364376) is 2-isoquinolin-5-yl-N-[4-[2-[[8-[2-oxo-2-[(2-pyridin-2-ylthiophen-3-yl)amino]ethyl]naphthalen-2-yl]methyl]-1,2,4-triazol-3-yl]-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for 2-isoquinolin-5-yl-N-[4-[2-[[8-[2-oxo-2-[(2-pyridin-2-ylthiophen-3-yl)amino]ethyl]naphthalen-2-yl]methyl]-1,2,4-triazol-3-yl]-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for 2-isoquinolin-5-yl-N-[4-[2-[[8-[2-oxo-2-[(2-pyridin-2-ylthiophen-3-yl)amino]ethyl]naphthalen-2-yl]methyl]-1,2,4-triazol-3-yl]-1,3-thiazol-5-yl]acetamide is O=C(Cc1cccc2ccc(Cn3ncnc3-c3ncsc3NC(=O)Cc3cccc4cnccc34)cc12)Nc1ccsc1-c1ccccn1.
What is the InChIKey of 2-isoquinolin-5-yl-N-[4-[2-[[8-[2-oxo-2-[(2-pyridin-2-ylthiophen-3-yl)amino]ethyl]naphthalen-2-yl]methyl]-1,2,4-triazol-3-yl]-1,3-thiazol-5-yl]acetamide?
The InChIKey is MNFWWUNZKHMNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N8O2S2/c47-33(44-32-13-16-49-36(32)31-9-1-2-14-40-31)19-27-7-3-5-25-11-10-24(17-30(25)27)21-46-37(41-22-43-46)35-38(50-23-42-35)45-34(48)18-26-6-4-8-28-20-39-15-12-29(26)28/h1-17,20,22-23H,18-19,21H2,(H,44,47)(H,45,48).
What are the key properties of 2-isoquinolin-5-yl-N-[4-[2-[[8-[2-oxo-2-[(2-pyridin-2-ylthiophen-3-yl)amino]ethyl]naphthalen-2-yl]methyl]-1,2,4-triazol-3-yl]-1,3-thiazol-5-yl]acetamide?
2-isoquinolin-5-yl-N-[4-[2-[[8-[2-oxo-2-[(2-pyridin-2-ylthiophen-3-yl)amino]ethyl]naphthalen-2-yl]methyl]-1,2,4-triazol-3-yl]-1,3-thiazol-5-yl]acetamide has a molecular weight of 692.83 g/mol, XLogP of 7.64, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-5-yl-N-[4-[2-[[8-[2-oxo-2-[(2-pyridin-2-ylthiophen-3-yl)amino]ethyl]naphthalen-2-yl]methyl]-1,2,4-triazol-3-yl]-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 139364376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).