4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid

C19H22N2O3S — CID 135259823

IUPAC4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(C(=O)c2cccs2)C[C@H](C)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H22N2O3S/c1-13-10-20(18(22)17-4-3-9-25-17)11-14(2)21(13)12-15-5-7-16(8-6-15)19(23)24/h3-9,13-14H,10-12H2,1-2H3,(H,23,24)/t13-,14+
InChIKeyMIKPRYMGMVHNOE-OKILXGFUSA-N
MW358.46 g/mol
LogP3.18
Rot. Bonds4

About 4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid

4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 135259823) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID135259823
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(C(=O)c2cccs2)C[C@H](C)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H22N2O3S/c1-13-10-20(18(22)17-4-3-9-25-17)11-14(2)21(13)12-15-5-7-16(8-6-15)19(23)24/h3-9,13-14H,10-12H2,1-2H3,(H,23,24)/t13-,14+
InChIKeyMIKPRYMGMVHNOE-OKILXGFUSA-N
XLogP3.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95873674
(3,5-dimethyl-4-phenylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 110602244
4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid
CID 118367030
(4-benzyl-3,5-dimethylpiperazin-1-yl)-(4-tert-butylphenyl)methanone
CID 110657689
[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 2896965
[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 110658125
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259804
4-[[(2S,6R)-2,6-dimethyl-4-(2-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 135259926
4-[[3,5-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269588
1-(4-benzyl-3,5-dimethylpiperazin-1-yl)propan-1-one
CID 110393858
4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259846
2-[1-(thiophene-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116680820

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid (CID 135259823) is 4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid is C[C@@H]1CN(C(=O)c2cccs2)C[C@H](C)N1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is MIKPRYMGMVHNOE-OKILXGFUSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-13-10-20(18(22)17-4-3-9-25-17)11-14(2)21(13)12-15-5-7-16(8-6-15)19(23)24/h3-9,13-14H,10-12H2,1-2H3,(H,23,24)/t13-,14+.
What are the key properties of 4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid?
4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 358.46 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 135259823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).