2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide

C21H28N4O2S — CID 24817616

IUPAC2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
SMILESCc1ccc(CN2CCNC(=O)C2CC(=O)NCc2csc(C(C)C)n2)cc1
InChIInChI=1S/C21H28N4O2S/c1-14(2)21-24-17(13-28-21)11-23-19(26)10-18-20(27)22-8-9-25(18)12-16-6-4-15(3)5-7-16/h4-7,13-14,18H,8-12H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyCOYXBDKJOBMGAF-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.58
Rot. Bonds7

About 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide

2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide (PubChem CID 24817616) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
PubChem CID24817616
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
SMILESCc1ccc(CN2CCNC(=O)C2CC(=O)NCc2csc(C(C)C)n2)cc1
InChIInChI=1S/C21H28N4O2S/c1-14(2)21-24-17(13-28-21)11-23-19(26)10-18-20(27)22-8-9-25(18)12-16-6-4-15(3)5-7-16/h4-7,13-14,18H,8-12H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyCOYXBDKJOBMGAF-UHFFFAOYSA-N
XLogP2.58
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide (CID 24817616) is 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide is Cc1ccc(CN2CCNC(=O)C2CC(=O)NCc2csc(C(C)C)n2)cc1.
What is the InChIKey of 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide?
The InChIKey is COYXBDKJOBMGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-14(2)21-24-17(13-28-21)11-23-19(26)10-18-20(27)22-8-9-25(18)12-16-6-4-15(3)5-7-16/h4-7,13-14,18H,8-12H2,1-3H3,(H,22,27)(H,23,26).
What are the key properties of 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide?
2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide has a molecular weight of 400.55 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide is sourced from PubChem (CID 24817616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).