N-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide

C23H26N8O3S2 — CID 46098796

IUPACN-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)s1
InChIInChI=1S/C23H26N8O3S2/c1-15-19(13-18-7-5-4-6-8-18)20(31-22(26-15)24-14-25-31)29-9-11-30(12-10-29)36(33,34)21-16(2)27-23(35-21)28-17(3)32/h4-8,14H,9-13H2,1-3H3,(H,27,28,32)
InChIKeyVFNKOXIVPYYIMU-UHFFFAOYSA-N
MW526.65 g/mol
LogP2.26
Rot. Bonds6

About N-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 46098796) has the molecular formula C23H26N8O3S2 and a molecular weight of 526.65 g/mol. Its IUPAC name is N-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID46098796
Molecular FormulaC23H26N8O3S2
Molecular Weight526.65 g/mol
Exact Mass526.16
IUPAC NameN-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)s1
InChIInChI=1S/C23H26N8O3S2/c1-15-19(13-18-7-5-4-6-8-18)20(31-22(26-15)24-14-25-31)29-9-11-30(12-10-29)36(33,34)21-16(2)27-23(35-21)28-17(3)32/h4-8,14H,9-13H2,1-3H3,(H,27,28,32)
InChIKeyVFNKOXIVPYYIMU-UHFFFAOYSA-N
XLogP2.26
TPSA125.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide (CID 46098796) is N-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)s1.
What is the InChIKey of N-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is VFNKOXIVPYYIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O3S2/c1-15-19(13-18-7-5-4-6-8-18)20(31-22(26-15)24-14-25-31)29-9-11-30(12-10-29)36(33,34)21-16(2)27-23(35-21)28-17(3)32/h4-8,14H,9-13H2,1-3H3,(H,27,28,32).
What are the key properties of N-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 526.65 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 46098796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).