2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]-N-ethylacetamide

C16H26N4O3S — CID 86923268

IUPAC2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(C(=O)CSCc2c(C)noc2C)CC1
InChIInChI=1S/C16H26N4O3S/c1-4-17-15(21)9-19-5-7-20(8-6-19)16(22)11-24-10-14-12(2)18-23-13(14)3/h4-11H2,1-3H3,(H,17,21)
InChIKeyBTALFROFMMDFFQ-UHFFFAOYSA-N
MW354.48 g/mol
LogP0.80
Rot. Bonds7

About 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]-N-ethylacetamide

2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]-N-ethylacetamide (PubChem CID 86923268) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]-N-ethylacetamide
PubChem CID86923268
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(C(=O)CSCc2c(C)noc2C)CC1
InChIInChI=1S/C16H26N4O3S/c1-4-17-15(21)9-19-5-7-20(8-6-19)16(22)11-24-10-14-12(2)18-23-13(14)3/h4-11H2,1-3H3,(H,17,21)
InChIKeyBTALFROFMMDFFQ-UHFFFAOYSA-N
XLogP0.80
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]-N-ethylacetamide with MolForge

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide
CID 60623814
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 60623823
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 60623834
1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxamide
CID 39951683
methyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 112777806
1-(1,4-diazepan-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
CID 119414034
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 30752824
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727206
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114680018
N-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidin-4-yl]cyclohexanecarboxamide
CID 86857649
2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid
CID 116681430
N-cyano-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 79194350

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]-N-ethylacetamide (CID 86923268) is 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCN(C(=O)CSCc2c(C)noc2C)CC1.
What is the InChIKey of 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]-N-ethylacetamide?
The InChIKey is BTALFROFMMDFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-4-17-15(21)9-19-5-7-20(8-6-19)16(22)11-24-10-14-12(2)18-23-13(14)3/h4-11H2,1-3H3,(H,17,21).
What are the key properties of 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]-N-ethylacetamide?
2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]-N-ethylacetamide has a molecular weight of 354.48 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperazin-1-yl]-N-ethylacetamide is sourced from PubChem (CID 86923268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).