N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide

C22H30N4O3S — CID 24793453

IUPACN-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
SMILESCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2nc(C)c(C)s2)cc1C
InChIInChI=1S/C22H30N4O3S/c1-14-11-17(5-6-19(14)29-4)13-26-10-9-24-22(28)18(26)12-20(27)23-8-7-21-25-15(2)16(3)30-21/h5-6,11,18H,7-10,12-13H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyIRGOSMWGRGBVDV-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.13
Rot. Bonds8

About N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide

N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide (PubChem CID 24793453) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
PubChem CID24793453
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
SMILESCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2nc(C)c(C)s2)cc1C
InChIInChI=1S/C22H30N4O3S/c1-14-11-17(5-6-19(14)29-4)13-26-10-9-24-22(28)18(26)12-20(27)23-8-7-21-25-15(2)16(3)30-21/h5-6,11,18H,7-10,12-13H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyIRGOSMWGRGBVDV-UHFFFAOYSA-N
XLogP2.13
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The IUPAC name of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide (CID 24793453) is N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide.
What is the SMILES notation for N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The canonical SMILES for N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide is COc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2nc(C)c(C)s2)cc1C.
What is the InChIKey of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The InChIKey is IRGOSMWGRGBVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-14-11-17(5-6-19(14)29-4)13-26-10-9-24-22(28)18(26)12-20(27)23-8-7-21-25-15(2)16(3)30-21/h5-6,11,18H,7-10,12-13H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide has a molecular weight of 430.57 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 24793453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).