2-(2-methoxy-4-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide

C21H29N3O3S — CID 16931501

IUPAC2-(2-methoxy-4-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide
SMILESCOc1cc(C)ccc1OCC(=O)NCC(c1ccsc1)N1CCN(C)CC1
InChIInChI=1S/C21H29N3O3S/c1-16-4-5-19(20(12-16)26-3)27-14-21(25)22-13-18(17-6-11-28-15-17)24-9-7-23(2)8-10-24/h4-6,11-12,15,18H,7-10,13-14H2,1-3H3,(H,22,25)
InChIKeyXNQREOVYBOZISN-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.55
Rot. Bonds8

About 2-(2-methoxy-4-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide

2-(2-methoxy-4-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide (PubChem CID 16931501) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-(2-methoxy-4-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide.

Molecular Properties

Compound Name2-(2-methoxy-4-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide
PubChem CID16931501
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name2-(2-methoxy-4-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide
SMILESCOc1cc(C)ccc1OCC(=O)NCC(c1ccsc1)N1CCN(C)CC1
InChIInChI=1S/C21H29N3O3S/c1-16-4-5-19(20(12-16)26-3)27-14-21(25)22-13-18(17-6-11-28-15-17)24-9-7-23(2)8-10-24/h4-6,11-12,15,18H,7-10,13-14H2,1-3H3,(H,22,25)
InChIKeyXNQREOVYBOZISN-UHFFFAOYSA-N
XLogP2.55
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methoxyphenoxy)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide
CID 51589874
2-(2-methoxyphenoxy)-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 112504392
2-(2-fluorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide
CID 16931482
2-(4-fluorophenoxy)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide
CID 30604861
1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]urea
CID 30606508
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(2-methoxyphenoxy)acetamide
CID 30605386
N'-(2-methoxy-5-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932352
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methylphenoxy)acetamide
CID 16931891
N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]propanamide
CID 16931459
2-(3-methylphenoxy)-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)acetamide
CID 16931343
2,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzamide
CID 16931446
2-(4-methoxyphenoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)acetamide
CID 16931623

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide?
The IUPAC name of 2-(2-methoxy-4-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide (CID 16931501) is 2-(2-methoxy-4-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide.
What is the SMILES notation for 2-(2-methoxy-4-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide?
The canonical SMILES for 2-(2-methoxy-4-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide is COc1cc(C)ccc1OCC(=O)NCC(c1ccsc1)N1CCN(C)CC1.
What is the InChIKey of 2-(2-methoxy-4-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide?
The InChIKey is XNQREOVYBOZISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-16-4-5-19(20(12-16)26-3)27-14-21(25)22-13-18(17-6-11-28-15-17)24-9-7-23(2)8-10-24/h4-6,11-12,15,18H,7-10,13-14H2,1-3H3,(H,22,25).
What are the key properties of 2-(2-methoxy-4-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide?
2-(2-methoxy-4-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide has a molecular weight of 403.55 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide is sourced from PubChem (CID 16931501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).