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

C21H28N4O4S — CID 24817673

IUPAC2-[1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
SMILESCOc1cccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nc(C)cs2)c1OC
InChIInChI=1S/C21H28N4O4S/c1-14-13-30-18(23-14)12-24(2)19(26)10-16-21(27)22-8-9-25(16)11-15-6-5-7-17(28-3)20(15)29-4/h5-7,13,16H,8-12H2,1-4H3,(H,22,27)
InChIKeyAQGSSKKGDXPPIK-UHFFFAOYSA-N
MW432.55 g/mol
LogP1.82
Rot. Bonds8

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

2-[1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide (PubChem CID 24817673) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
PubChem CID24817673
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name2-[1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
SMILESCOc1cccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nc(C)cs2)c1OC
InChIInChI=1S/C21H28N4O4S/c1-14-13-30-18(23-14)12-24(2)19(26)10-16-21(27)22-8-9-25(16)11-15-6-5-7-17(28-3)20(15)29-4/h5-7,13,16H,8-12H2,1-4H3,(H,22,27)
InChIKeyAQGSSKKGDXPPIK-UHFFFAOYSA-N
XLogP1.82
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide (CID 24817673) is 2-[1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide is COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nc(C)cs2)c1OC.
What is the InChIKey of 2-[1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide?
The InChIKey is AQGSSKKGDXPPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-14-13-30-18(23-14)12-24(2)19(26)10-16-21(27)22-8-9-25(16)11-15-6-5-7-17(28-3)20(15)29-4/h5-7,13,16H,8-12H2,1-4H3,(H,22,27).
What are the key properties of 2-[1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide?
2-[1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide has a molecular weight of 432.55 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide is sourced from PubChem (CID 24817673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).