N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide

C40H36ClN13O3S3 — CID 168958932

IUPACN-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide
SMILESCCCSc1nc(NCCOCCNC(=O)c2ccc(-c3csc(-n4[nH]c(-c5ccccc5)c(/N=N/c5nccs5)c4=O)n3)cc2)c2nnn(Cc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C40H36ClN13O3S3/c1-2-21-58-39-46-34(33-35(47-39)53(52-49-33)23-25-8-14-29(41)15-9-25)42-16-19-57-20-17-43-36(55)28-12-10-26(11-13-28)30-24-60-40(45-30)54-37(56)32(48-50-38-44-18-22-59-38)31(51-54)27-6-4-3-5-7-27/h3-15,18,22,24,51H,2,16-17,19-21,23H2,1H3,(H,43,55)(H,42,46,47)/b50-48+
InChIKeyNYILWIOCYHXVHD-ZFBWPEOOSA-N
MW878.47 g/mol
LogP8.43
Rot. Bonds18

About N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide

N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide (PubChem CID 168958932) has the molecular formula C40H36ClN13O3S3 and a molecular weight of 878.47 g/mol. Its IUPAC name is N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide
PubChem CID168958932
Molecular FormulaC40H36ClN13O3S3
Molecular Weight878.47 g/mol
Exact Mass877.19
IUPAC NameN-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide
SMILESCCCSc1nc(NCCOCCNC(=O)c2ccc(-c3csc(-n4[nH]c(-c5ccccc5)c(/N=N/c5nccs5)c4=O)n3)cc2)c2nnn(Cc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C40H36ClN13O3S3/c1-2-21-58-39-46-34(33-35(47-39)53(52-49-33)23-25-8-14-29(41)15-9-25)42-16-19-57-20-17-43-36(55)28-12-10-26(11-13-28)30-24-60-40(45-30)54-37(56)32(48-50-38-44-18-22-59-38)31(51-54)27-6-4-3-5-7-27/h3-15,18,22,24,51H,2,16-17,19-21,23H2,1H3,(H,43,55)(H,42,46,47)/b50-48+
InChIKeyNYILWIOCYHXVHD-ZFBWPEOOSA-N
XLogP8.43
TPSA195.14 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.47
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide (CID 168958932) is N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide is CCCSc1nc(NCCOCCNC(=O)c2ccc(-c3csc(-n4[nH]c(-c5ccccc5)c(/N=N/c5nccs5)c4=O)n3)cc2)c2nnn(Cc3ccc(Cl)cc3)c2n1.
What is the InChIKey of N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide?
The InChIKey is NYILWIOCYHXVHD-ZFBWPEOOSA-N. The full InChI is InChI=1S/C40H36ClN13O3S3/c1-2-21-58-39-46-34(33-35(47-39)53(52-49-33)23-25-8-14-29(41)15-9-25)42-16-19-57-20-17-43-36(55)28-12-10-26(11-13-28)30-24-60-40(45-30)54-37(56)32(48-50-38-44-18-22-59-38)31(51-54)27-6-4-3-5-7-27/h3-15,18,22,24,51H,2,16-17,19-21,23H2,1H3,(H,43,55)(H,42,46,47)/b50-48+.
What are the key properties of N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide?
N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide has a molecular weight of 878.47 g/mol, XLogP of 8.43, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 168958932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).