(3S)-3-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid

C17H20N4O3S — CID 124705094

IUPAC(3S)-3-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCN(c2cnccn2)CC1)c1cccs1
InChIInChI=1S/C17H20N4O3S/c22-16(23)10-13(14-2-1-9-25-14)20-17(24)12-3-7-21(8-4-12)15-11-18-5-6-19-15/h1-2,5-6,9,11-13H,3-4,7-8,10H2,(H,20,24)(H,22,23)/t13-/m0/s1
InChIKeyWIJBKHZXPCREIW-ZDUSSCGKSA-N
MW360.44 g/mol
LogP2.09
Rot. Bonds6

About (3S)-3-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid

(3S)-3-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 124705094) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is (3S)-3-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
PubChem CID124705094
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name(3S)-3-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCN(c2cnccn2)CC1)c1cccs1
InChIInChI=1S/C17H20N4O3S/c22-16(23)10-13(14-2-1-9-25-14)20-17(24)12-3-7-21(8-4-12)15-11-18-5-6-19-15/h1-2,5-6,9,11-13H,3-4,7-8,10H2,(H,20,24)(H,22,23)/t13-/m0/s1
InChIKeyWIJBKHZXPCREIW-ZDUSSCGKSA-N
XLogP2.09
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid with MolForge

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Related Compounds

N-(2-amino-1-naphthalen-2-ylethyl)-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 120567823
N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 124607694
3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 79511809
(3R)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 124704357
(3S)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 124700640
1-(4-pyrrolidin-1-ylpyrimidin-5-yl)-N-(1-thiophen-2-ylpropyl)piperidine-4-carboxamide
CID 83273239
N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 39629575
N-[4-(furan-2-yl)butan-2-yl]-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 23609720
methyl 3-[[1-(2-phenoxyacetyl)piperidine-4-carbonyl]amino]-3-thiophen-2-ylpropanoate
CID 55633003
(3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 124704349
ethane;N-pyrazin-2-yl-1-thiophen-2-ylpiperidine-4-carboxamide
CID 143235359
N-naphthalen-1-yl-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 43815622

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of (3S)-3-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid (CID 124705094) is (3S)-3-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for (3S)-3-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid is O=C(O)C[C@H](NC(=O)C1CCN(c2cnccn2)CC1)c1cccs1.
What is the InChIKey of (3S)-3-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is WIJBKHZXPCREIW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4O3S/c22-16(23)10-13(14-2-1-9-25-14)20-17(24)12-3-7-21(8-4-12)15-11-18-5-6-19-15/h1-2,5-6,9,11-13H,3-4,7-8,10H2,(H,20,24)(H,22,23)/t13-/m0/s1.
What are the key properties of (3S)-3-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
(3S)-3-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 360.44 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 124705094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).