N-[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide

C22H17N7O2S2 — CID 16729268

IUPACN-[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESN#CCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1
InChIInChI=1S/C22H17N7O2S2/c23-11-12-32-22-27-26-18(29(22)28-20(31)16-9-5-2-6-10-16)13-17-14-33-21(24-17)25-19(30)15-7-3-1-4-8-15/h1-10,14H,12-13H2,(H,28,31)(H,24,25,30)
InChIKeyQCPPFYUIILHREE-UHFFFAOYSA-N
MW475.56 g/mol
LogP3.58
Rot. Bonds8

About N-[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide

N-[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 16729268) has the molecular formula C22H17N7O2S2 and a molecular weight of 475.56 g/mol. Its IUPAC name is N-[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID16729268
Molecular FormulaC22H17N7O2S2
Molecular Weight475.56 g/mol
Exact Mass475.09
IUPAC NameN-[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESN#CCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1
InChIInChI=1S/C22H17N7O2S2/c23-11-12-32-22-27-26-18(29(22)28-20(31)16-9-5-2-6-10-16)13-17-14-33-21(24-17)25-19(30)15-7-3-1-4-8-15/h1-10,14H,12-13H2,(H,28,31)(H,24,25,30)
InChIKeyQCPPFYUIILHREE-UHFFFAOYSA-N
XLogP3.58
TPSA125.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide (CID 16729268) is N-[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide is N#CCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1.
What is the InChIKey of N-[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is QCPPFYUIILHREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O2S2/c23-11-12-32-22-27-26-18(29(22)28-20(31)16-9-5-2-6-10-16)13-17-14-33-21(24-17)25-19(30)15-7-3-1-4-8-15/h1-10,14H,12-13H2,(H,28,31)(H,24,25,30).
What are the key properties of N-[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide?
N-[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 475.56 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 16729268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).