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

C19H29N3O3S — CID 133128240

IUPAC3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@@H]2CCN(C(=O)Cc3ccsc3)C[C@@H]2CCC(=O)O)CC1
InChIInChI=1S/C19H29N3O3S/c1-20-7-9-21(10-8-20)17-4-6-22(13-16(17)2-3-19(24)25)18(23)12-15-5-11-26-14-15/h5,11,14,16-17H,2-4,6-10,12-13H2,1H3,(H,24,25)/t16-,17+/m0/s1
InChIKeyGYODHDUKTYDXED-DLBZAZTESA-N
MW379.53 g/mol
LogP1.62
Rot. Bonds6

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

3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid (PubChem CID 133128240) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid
PubChem CID133128240
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@@H]2CCN(C(=O)Cc3ccsc3)C[C@@H]2CCC(=O)O)CC1
InChIInChI=1S/C19H29N3O3S/c1-20-7-9-21(10-8-20)17-4-6-22(13-16(17)2-3-19(24)25)18(23)12-15-5-11-26-14-15/h5,11,14,16-17H,2-4,6-10,12-13H2,1H3,(H,24,25)/t16-,17+/m0/s1
InChIKeyGYODHDUKTYDXED-DLBZAZTESA-N
XLogP1.62
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3R,4S)-1-(benzylcarbamoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72887730
3-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133130968
3-[(3S,4R)-1-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133109614
3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72940849
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid
CID 72865859
3-[(3R,4S)-1-(3-hydroxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72886247
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]propanoic acid
CID 133125646
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-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72930853
3-[(3S,4R)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133129195
3-[(3R,4S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72848708
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 62349580

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid (CID 133128240) is 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid is CN1CCN([C@@H]2CCN(C(=O)Cc3ccsc3)C[C@@H]2CCC(=O)O)CC1.
What is the InChIKey of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid?
The InChIKey is GYODHDUKTYDXED-DLBZAZTESA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-20-7-9-21(10-8-20)17-4-6-22(13-16(17)2-3-19(24)25)18(23)12-15-5-11-26-14-15/h5,11,14,16-17H,2-4,6-10,12-13H2,1H3,(H,24,25)/t16-,17+/m0/s1.
What are the key properties of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid?
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid has a molecular weight of 379.53 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 133128240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).