2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-methyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide

C34H43N5O2S — CID 98259803

IUPAC2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-methyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
SMILESCc1cccc(N2CCN(Cc3cc(-c4cccs4)ccc3OCC(=O)N(C)[C@H](C)c3c(C)nn(C)c3C)CC2)c1C
InChIInChI=1S/C34H43N5O2S/c1-23-10-8-11-30(24(23)2)39-17-15-38(16-18-39)21-29-20-28(32-12-9-19-42-32)13-14-31(29)41-22-33(40)36(6)26(4)34-25(3)35-37(7)27(34)5/h8-14,19-20,26H,15-18,21-22H2,1-7H3/t26-/m1/s1
InChIKeyGFPAKUSUQRRQRS-AREMUKBSSA-N
MW585.82 g/mol
LogP6.30
Rot. Bonds9

About 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-methyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide

2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-methyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide (PubChem CID 98259803) has the molecular formula C34H43N5O2S and a molecular weight of 585.82 g/mol. Its IUPAC name is 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-methyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-methyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
PubChem CID98259803
Molecular FormulaC34H43N5O2S
Molecular Weight585.82 g/mol
Exact Mass585.31
IUPAC Name2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-methyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
SMILESCc1cccc(N2CCN(Cc3cc(-c4cccs4)ccc3OCC(=O)N(C)[C@H](C)c3c(C)nn(C)c3C)CC2)c1C
InChIInChI=1S/C34H43N5O2S/c1-23-10-8-11-30(24(23)2)39-17-15-38(16-18-39)21-29-20-28(32-12-9-19-42-32)13-14-31(29)41-22-33(40)36(6)26(4)34-25(3)35-37(7)27(34)5/h8-14,19-20,26H,15-18,21-22H2,1-7H3/t26-/m1/s1
InChIKeyGFPAKUSUQRRQRS-AREMUKBSSA-N
XLogP6.30
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.82
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-methyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide with MolForge

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Related Compounds

2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 45179725
2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid
CID 122562095
2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 98151500
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(2,3-dimethylphenyl)piperazine
CID 8582727
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 16562777
2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 45226182
N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 2473904
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid
CID 163327680
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9028686
(2R)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 9460133
2-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methoxyphenoxy]acetamide
CID 8968543

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-methyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-methyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide (CID 98259803) is 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-methyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-methyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-methyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide is Cc1cccc(N2CCN(Cc3cc(-c4cccs4)ccc3OCC(=O)N(C)[C@H](C)c3c(C)nn(C)c3C)CC2)c1C.
What is the InChIKey of 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-methyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide?
The InChIKey is GFPAKUSUQRRQRS-AREMUKBSSA-N. The full InChI is InChI=1S/C34H43N5O2S/c1-23-10-8-11-30(24(23)2)39-17-15-38(16-18-39)21-29-20-28(32-12-9-19-42-32)13-14-31(29)41-22-33(40)36(6)26(4)34-25(3)35-37(7)27(34)5/h8-14,19-20,26H,15-18,21-22H2,1-7H3/t26-/m1/s1.
What are the key properties of 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-methyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide?
2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-methyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide has a molecular weight of 585.82 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-methyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 98259803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).