N,N-diethyl-3-[3-[[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide

C22H28N6O4S — CID 45106654

IUPACN,N-diethyl-3-[3-[[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCCN(CC)C(=O)CCc1nc(CN2CCN(C(=O)c3cc(-c4cccs4)on3)CC2)no1
InChIInChI=1S/C22H28N6O4S/c1-3-27(4-2)21(29)8-7-20-23-19(25-32-20)15-26-9-11-28(12-10-26)22(30)16-14-17(31-24-16)18-6-5-13-33-18/h5-6,13-14H,3-4,7-12,15H2,1-2H3
InChIKeyMYQKVMRQTBHLIA-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.55
Rot. Bonds9

About N,N-diethyl-3-[3-[[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide

N,N-diethyl-3-[3-[[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 45106654) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is N,N-diethyl-3-[3-[[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN,N-diethyl-3-[3-[[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID45106654
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC NameN,N-diethyl-3-[3-[[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCCN(CC)C(=O)CCc1nc(CN2CCN(C(=O)c3cc(-c4cccs4)on3)CC2)no1
InChIInChI=1S/C22H28N6O4S/c1-3-27(4-2)21(29)8-7-20-23-19(25-32-20)15-26-9-11-28(12-10-26)22(30)16-14-17(31-24-16)18-6-5-13-33-18/h5-6,13-14H,3-4,7-12,15H2,1-2H3
InChIKeyMYQKVMRQTBHLIA-UHFFFAOYSA-N
XLogP2.55
TPSA108.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[3-[[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N,N-diethyl-3-[3-[[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide (CID 45106654) is N,N-diethyl-3-[3-[[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N,N-diethyl-3-[3-[[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N,N-diethyl-3-[3-[[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide is CCN(CC)C(=O)CCc1nc(CN2CCN(C(=O)c3cc(-c4cccs4)on3)CC2)no1.
What is the InChIKey of N,N-diethyl-3-[3-[[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is MYQKVMRQTBHLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-3-27(4-2)21(29)8-7-20-23-19(25-32-20)15-26-9-11-28(12-10-26)22(30)16-14-17(31-24-16)18-6-5-13-33-18/h5-6,13-14H,3-4,7-12,15H2,1-2H3.
What are the key properties of N,N-diethyl-3-[3-[[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide?
N,N-diethyl-3-[3-[[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 472.57 g/mol, XLogP of 2.55, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[3-[[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 45106654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).