4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide

C23H31N3O3S — CID 30947583

IUPAC4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)N[C@@H](C(=O)N2CCN(Cc3ccsc3)CC2)C(C)C)cc1
InChIInChI=1S/C23H31N3O3S/c1-4-29-20-7-5-19(6-8-20)22(27)24-21(17(2)3)23(28)26-12-10-25(11-13-26)15-18-9-14-30-16-18/h5-9,14,16-17,21H,4,10-13,15H2,1-3H3,(H,24,27)/t21-/m1/s1
InChIKeyCQDBPQLDESCBFF-OAQYLSRUSA-N
MW429.59 g/mol
LogP3.25
Rot. Bonds8

About 4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide

4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide (PubChem CID 30947583) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
PubChem CID30947583
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)N[C@@H](C(=O)N2CCN(Cc3ccsc3)CC2)C(C)C)cc1
InChIInChI=1S/C23H31N3O3S/c1-4-29-20-7-5-19(6-8-20)22(27)24-21(17(2)3)23(28)26-12-10-25(11-13-26)15-18-9-14-30-16-18/h5-9,14,16-17,21H,4,10-13,15H2,1-3H3,(H,24,27)/t21-/m1/s1
InChIKeyCQDBPQLDESCBFF-OAQYLSRUSA-N
XLogP3.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide with MolForge

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Related Compounds

4-ethoxy-N-(3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl)benzamide
CID 119403546
N-[1-(4-cyclopentylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55584110
4-ethoxy-N-[3-methyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 55717874
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylethanone
CID 112803904
2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid
CID 120515316
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 55460883
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801675
4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
CID 9226221
ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
CID 40742327
N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 120817902
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55950991

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide?
The IUPAC name of 4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide (CID 30947583) is 4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide?
The canonical SMILES for 4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide is CCOc1ccc(C(=O)N[C@@H](C(=O)N2CCN(Cc3ccsc3)CC2)C(C)C)cc1.
What is the InChIKey of 4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide?
The InChIKey is CQDBPQLDESCBFF-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-4-29-20-7-5-19(6-8-20)22(27)24-21(17(2)3)23(28)26-12-10-25(11-13-26)15-18-9-14-30-16-18/h5-9,14,16-17,21H,4,10-13,15H2,1-3H3,(H,24,27)/t21-/m1/s1.
What are the key properties of 4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide?
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide has a molecular weight of 429.59 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide is sourced from PubChem (CID 30947583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).