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

C17H15N7O2S2 — CID 16729267

IUPACN-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide
SMILESCC(=O)Nc1nc(Cc2nnc(SCC#N)n2NC(=O)c2ccccc2)cs1
InChIInChI=1S/C17H15N7O2S2/c1-11(25)19-16-20-13(10-28-16)9-14-21-22-17(27-8-7-18)24(14)23-15(26)12-5-3-2-4-6-12/h2-6,10H,8-9H2,1H3,(H,23,26)(H,19,20,25)
InChIKeyWDIWPOWDVBIWKH-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.28
Rot. Bonds7

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

N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide (PubChem CID 16729267) has the molecular formula C17H15N7O2S2 and a molecular weight of 413.49 g/mol. Its IUPAC name is N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide
PubChem CID16729267
Molecular FormulaC17H15N7O2S2
Molecular Weight413.49 g/mol
Exact Mass413.07
IUPAC NameN-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide
SMILESCC(=O)Nc1nc(Cc2nnc(SCC#N)n2NC(=O)c2ccccc2)cs1
InChIInChI=1S/C17H15N7O2S2/c1-11(25)19-16-20-13(10-28-16)9-14-21-22-17(27-8-7-18)24(14)23-15(26)12-5-3-2-4-6-12/h2-6,10H,8-9H2,1H3,(H,23,26)(H,19,20,25)
InChIKeyWDIWPOWDVBIWKH-UHFFFAOYSA-N
XLogP2.28
TPSA125.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide?
The IUPAC name of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide (CID 16729267) is N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide.
What is the SMILES notation for N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide?
The canonical SMILES for N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide is CC(=O)Nc1nc(Cc2nnc(SCC#N)n2NC(=O)c2ccccc2)cs1.
What is the InChIKey of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide?
The InChIKey is WDIWPOWDVBIWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O2S2/c1-11(25)19-16-20-13(10-28-16)9-14-21-22-17(27-8-7-18)24(14)23-15(26)12-5-3-2-4-6-12/h2-6,10H,8-9H2,1H3,(H,23,26)(H,19,20,25).
What are the key properties of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide?
N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide has a molecular weight of 413.49 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 16729267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).