4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazole

C16H23N3OS — CID 56738761

IUPAC4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazole
SMILESCc1ccc(-c2nc(CN3C[C@@H](C)NC[C@@H]3C)c(C)o2)s1
InChIInChI=1S/C16H23N3OS/c1-10-8-19(11(2)7-17-10)9-14-13(4)20-16(18-14)15-6-5-12(3)21-15/h5-6,10-11,17H,7-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyANVXGTLICORSEW-MNOVXSKESA-N
MW305.45 g/mol
LogP3.20
Rot. Bonds3

About 4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazole

4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazole (PubChem CID 56738761) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazole
PubChem CID56738761
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazole
SMILESCc1ccc(-c2nc(CN3C[C@@H](C)NC[C@@H]3C)c(C)o2)s1
InChIInChI=1S/C16H23N3OS/c1-10-8-19(11(2)7-17-10)9-14-13(4)20-16(18-14)15-6-5-12(3)21-15/h5-6,10-11,17H,7-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyANVXGTLICORSEW-MNOVXSKESA-N
XLogP3.20
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazole?
The IUPAC name of 4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazole (CID 56738761) is 4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazole.
What is the SMILES notation for 4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazole?
The canonical SMILES for 4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazole is Cc1ccc(-c2nc(CN3C[C@@H](C)NC[C@@H]3C)c(C)o2)s1.
What is the InChIKey of 4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazole?
The InChIKey is ANVXGTLICORSEW-MNOVXSKESA-N. The full InChI is InChI=1S/C16H23N3OS/c1-10-8-19(11(2)7-17-10)9-14-13(4)20-16(18-14)15-6-5-12(3)21-15/h5-6,10-11,17H,7-9H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of 4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazole?
4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazole has a molecular weight of 305.45 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazole is sourced from PubChem (CID 56738761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).