3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-thiophen-2-ylsulfonylpiperidin-3-yl]propanoic acid

C17H27N3O4S2 — CID 133126956

IUPAC3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-thiophen-2-ylsulfonylpiperidin-3-yl]propanoic acid
SMILESCN1CCN([C@@H]2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CCC(=O)O)CC1
InChIInChI=1S/C17H27N3O4S2/c1-18-8-10-19(11-9-18)15-6-7-20(13-14(15)4-5-16(21)22)26(23,24)17-3-2-12-25-17/h2-3,12,14-15H,4-11,13H2,1H3,(H,21,22)/t14-,15+/m0/s1
InChIKeyAEQFCYPOVHKIPK-LSDHHAIUSA-N
MW401.55 g/mol
LogP1.24
Rot. Bonds6

About 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-thiophen-2-ylsulfonylpiperidin-3-yl]propanoic acid

3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-thiophen-2-ylsulfonylpiperidin-3-yl]propanoic acid (PubChem CID 133126956) has the molecular formula C17H27N3O4S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-thiophen-2-ylsulfonylpiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-thiophen-2-ylsulfonylpiperidin-3-yl]propanoic acid
PubChem CID133126956
Molecular FormulaC17H27N3O4S2
Molecular Weight401.55 g/mol
Exact Mass401.14
IUPAC Name3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-thiophen-2-ylsulfonylpiperidin-3-yl]propanoic acid
SMILESCN1CCN([C@@H]2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CCC(=O)O)CC1
InChIInChI=1S/C17H27N3O4S2/c1-18-8-10-19(11-9-18)15-6-7-20(13-14(15)4-5-16(21)22)26(23,24)17-3-2-12-25-17/h2-3,12,14-15H,4-11,13H2,1H3,(H,21,22)/t14-,15+/m0/s1
InChIKeyAEQFCYPOVHKIPK-LSDHHAIUSA-N
XLogP1.24
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-thiophen-2-ylsulfonylpiperidin-3-yl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72870666
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid
CID 133133054
3-[(3R,4S)-1-(benzylcarbamoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72887730
3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypropanoic acid
CID 63877371
(4-methyl-1-thiophen-2-ylsulfonylpiperidin-3-yl)methanamine
CID 114960944
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid
CID 133128240
1-thiophen-2-ylsulfonylazetidine-3-carboxylic acid
CID 25187118
(3R)-N-[2-(1-methylpiperidin-4-yl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 95875459
3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72940849
3-methyl-1-thiophen-2-ylsulfonylpiperidin-4-amine;hydrochloride
CID 119984000
4-ethyl-1-thiophen-2-ylsulfonylpiperidine
CID 129259597
1-thiophen-2-ylsulfonylpyrrolidin-3-amine
CID 62069517

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-thiophen-2-ylsulfonylpiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-thiophen-2-ylsulfonylpiperidin-3-yl]propanoic acid (CID 133126956) is 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-thiophen-2-ylsulfonylpiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-thiophen-2-ylsulfonylpiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-thiophen-2-ylsulfonylpiperidin-3-yl]propanoic acid is CN1CCN([C@@H]2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CCC(=O)O)CC1.
What is the InChIKey of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-thiophen-2-ylsulfonylpiperidin-3-yl]propanoic acid?
The InChIKey is AEQFCYPOVHKIPK-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H27N3O4S2/c1-18-8-10-19(11-9-18)15-6-7-20(13-14(15)4-5-16(21)22)26(23,24)17-3-2-12-25-17/h2-3,12,14-15H,4-11,13H2,1H3,(H,21,22)/t14-,15+/m0/s1.
What are the key properties of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-thiophen-2-ylsulfonylpiperidin-3-yl]propanoic acid?
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-thiophen-2-ylsulfonylpiperidin-3-yl]propanoic acid has a molecular weight of 401.55 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-thiophen-2-ylsulfonylpiperidin-3-yl]propanoic acid is sourced from PubChem (CID 133126956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).