3-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

C17H29N5O4S — CID 72870666

IUPAC3-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(S(=O)(=O)c3cn(C)cn3)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C17H29N5O4S/c1-19-7-9-21(10-8-19)15-5-6-22(11-14(15)3-4-17(23)24)27(25,26)16-12-20(2)13-18-16/h12-15H,3-11H2,1-2H3,(H,23,24)/t14-,15+/m1/s1
InChIKeyUCHZFUDLYYHGMC-CABCVRRESA-N
MW399.52 g/mol
LogP-0.09
Rot. Bonds6

About 3-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

3-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 72870666) has the molecular formula C17H29N5O4S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
PubChem CID72870666
Molecular FormulaC17H29N5O4S
Molecular Weight399.52 g/mol
Exact Mass399.19
IUPAC Name3-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(S(=O)(=O)c3cn(C)cn3)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C17H29N5O4S/c1-19-7-9-21(10-8-19)15-5-6-22(11-14(15)3-4-17(23)24)27(25,26)16-12-20(2)13-18-16/h12-15H,3-11H2,1-2H3,(H,23,24)/t14-,15+/m1/s1
InChIKeyUCHZFUDLYYHGMC-CABCVRRESA-N
XLogP-0.09
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid
CID 133133054
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-thiophen-2-ylsulfonylpiperidin-3-yl]propanoic acid
CID 133126956
1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 62916956
2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid
CID 62689062
3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72860858
3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72882356
3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-amine;hydrochloride
CID 119984050
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid
CID 72854497
4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 80673248
3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133132462
3-[(3R,4S)-1-(benzylcarbamoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72887730
3-[(3R,4S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72848708

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 72870666) is 3-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is CN1CCN([C@H]2CCN(S(=O)(=O)c3cn(C)cn3)C[C@H]2CCC(=O)O)CC1.
What is the InChIKey of 3-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The InChIKey is UCHZFUDLYYHGMC-CABCVRRESA-N. The full InChI is InChI=1S/C17H29N5O4S/c1-19-7-9-21(10-8-19)15-5-6-22(11-14(15)3-4-17(23)24)27(25,26)16-12-20(2)13-18-16/h12-15H,3-11H2,1-2H3,(H,23,24)/t14-,15+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 399.52 g/mol, XLogP of -0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72870666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).