2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide

C20H28N4O3S — CID 45192971

IUPAC2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide
SMILESCc1oc(-c2cccs2)nc1CNC(=O)CC1C(=O)NCCN1CCC(C)C
InChIInChI=1S/C20H28N4O3S/c1-13(2)6-8-24-9-7-21-19(26)16(24)11-18(25)22-12-15-14(3)27-20(23-15)17-5-4-10-28-17/h4-5,10,13,16H,6-9,11-12H2,1-3H3,(H,21,26)(H,22,25)
InChIKeyDMIJWRYIXVCEPK-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.56
Rot. Bonds8

About 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide

2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide (PubChem CID 45192971) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide
PubChem CID45192971
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide
SMILESCc1oc(-c2cccs2)nc1CNC(=O)CC1C(=O)NCCN1CCC(C)C
InChIInChI=1S/C20H28N4O3S/c1-13(2)6-8-24-9-7-21-19(26)16(24)11-18(25)22-12-15-14(3)27-20(23-15)17-5-4-10-28-17/h4-5,10,13,16H,6-9,11-12H2,1-3H3,(H,21,26)(H,22,25)
InChIKeyDMIJWRYIXVCEPK-UHFFFAOYSA-N
XLogP2.56
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide (CID 45192971) is 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide is Cc1oc(-c2cccs2)nc1CNC(=O)CC1C(=O)NCCN1CCC(C)C.
What is the InChIKey of 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide?
The InChIKey is DMIJWRYIXVCEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-13(2)6-8-24-9-7-21-19(26)16(24)11-18(25)22-12-15-14(3)27-20(23-15)17-5-4-10-28-17/h4-5,10,13,16H,6-9,11-12H2,1-3H3,(H,21,26)(H,22,25).
What are the key properties of 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide?
2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide has a molecular weight of 404.54 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide is sourced from PubChem (CID 45192971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).