2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C16H21N7O2S — CID 38745729

IUPAC2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CSc3n[nH]c(C(C)C)n3)CC2)o1
InChIInChI=1S/C16H21N7O2S/c1-10(2)14-19-16(21-20-14)26-9-13(24)22-4-6-23(7-5-22)15-12(8-17)18-11(3)25-15/h10H,4-7,9H2,1-3H3,(H,19,20,21)
InChIKeyVPOBPUVGBOMPKT-UHFFFAOYSA-N
MW375.46 g/mol
LogP1.54
Rot. Bonds5

About 2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 38745729) has the molecular formula C16H21N7O2S and a molecular weight of 375.46 g/mol. Its IUPAC name is 2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID38745729
Molecular FormulaC16H21N7O2S
Molecular Weight375.46 g/mol
Exact Mass375.15
IUPAC Name2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CSc3n[nH]c(C(C)C)n3)CC2)o1
InChIInChI=1S/C16H21N7O2S/c1-10(2)14-19-16(21-20-14)26-9-13(24)22-4-6-23(7-5-22)15-12(8-17)18-11(3)25-15/h10H,4-7,9H2,1-3H3,(H,19,20,21)
InChIKeyVPOBPUVGBOMPKT-UHFFFAOYSA-N
XLogP1.54
TPSA114.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 38745729) is 2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(N2CCN(C(=O)CSc3n[nH]c(C(C)C)n3)CC2)o1.
What is the InChIKey of 2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is VPOBPUVGBOMPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2S/c1-10(2)14-19-16(21-20-14)26-9-13(24)22-4-6-23(7-5-22)15-12(8-17)18-11(3)25-15/h10H,4-7,9H2,1-3H3,(H,19,20,21).
What are the key properties of 2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 375.46 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 38745729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).